N-[4-[[1-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide

C102H110Cl8N30O20 — CID 158168019

About N-[4-[[1-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide

N-[4-[[1-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 158168019) has the molecular formula C102H110Cl8N30O20 and a molecular weight of 2359.82 g/mol. Its IUPAC name is N-[4-[[1-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[1-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 158168019
• Molecular Formula: C102H110Cl8N30O20
• Molecular Weight: 2359.82 g/mol
• Exact Mass: 2354.60
• IUPAC Name: N-[4-[[1-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(CC1CC1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(Cc1ccn(C)n1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(Cc1cn[nH]c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(Cc1cnn(C)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/2C26H28Cl2N8O5.C25H26Cl2N8O5.C25H28Cl2N6O5/c1-5-20(37)31-16-12-41-13-17(16)32-25-29-8-15-11-35(23-21(27)18(39-3)6-19(40-4)22(23)28)26(38)36(24(15)33-25)10-14-7-30-34(2)9-14;1-5-20(37)30-16-12-41-13-17(16)31-25-29-9-14-10-35(23-21(27)18(39-3)8-19(40-4)22(23)28)26(38)36(24(14)32-25)11-15-6-7-34(2)33-15;1-4-19(36)31-15-11-40-12-16(15)32-24-28-8-14-10-34(22-20(26)17(38-2)5-18(39-3)21(22)27)25(37)35(23(14)33-24)9-13-6-29-30-7-13;1-4-19(34)29-15-11-38-12-16(15)30-24-28-8-14-10-32(25(35)33(23(14)31-24)9-13-5-6-13)22-20(26)17(36-2)7-18(37-3)21(22)27/h5-9,16-17H,1,10-13H2,2-4H3,(H,31,37)(H,29,32,33);5-9,16-17H,1,10-13H2,2-4H3,(H,30,37)(H,29,31,32);4-8,15-16H,1,9-12H2,2-3H3,(H,29,30)(H,31,36)(H,28,32,33);4,7-8,13,15-16H,1,5-6,9-12H2,2-3H3,(H,29,34)(H,28,30,31)
• InChIKey: FXBXYBLOKBVVJW-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 536.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 36
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2359.82
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[4-[[1-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide (CID 158168019) is N-[4-[[1-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[4-[[1-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide?

The canonical SMILES for N-[4-[[1-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(CC1CC1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(Cc1ccn(C)n1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(Cc1cn[nH]c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(Cc1cnn(C)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of N-[4-[[1-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is FXBXYBLOKBVVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H28Cl2N8O5.C25H26Cl2N8O5.C25H28Cl2N6O5/c1-5-20(37)31-16-12-41-13-17(16)32-25-29-8-15-11-35(23-21(27)18(39-3)6-19(40-4)22(23)28)26(38)36(24(15)33-25)10-14-7-30-34(2)9-14;1-5-20(37)30-16-12-41-13-17(16)31-25-29-9-14-10-35(23-21(27)18(39-3)8-19(40-4)22(23)28)26(38)36(24(14)32-25)11-15-6-7-34(2)33-15;1-4-19(36)31-15-11-40-12-16(15)32-24-28-8-14-10-34(22-20(26)17(38-2)5-18(39-3)21(22)27)25(37)35(23(14)33-24)9-13-6-29-30-7-13;1-4-19(34)29-15-11-38-12-16(15)30-24-28-8-14-10-32(25(35)33(23(14)31-24)9-13-5-6-13)22-20(26)17(36-2)7-18(37-3)21(22)27/h5-9,16-17H,1,10-13H2,2-4H3,(H,31,37)(H,29,32,33);5-9,16-17H,1,10-13H2,2-4H3,(H,30,37)(H,29,31,32);4-8,15-16H,1,9-12H2,2-3H3,(H,29,30)(H,31,36)(H,28,32,33);4,7-8,13,15-16H,1,5-6,9-12H2,2-3H3,(H,29,34)(H,28,30,31).

What are the key properties of N-[4-[[1-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide?

N-[4-[[1-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 2359.82 g/mol, XLogP of 13.12, 36 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 158168019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).