N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

C26H32Cl2N6O4 — CID 90436870

About N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 90436870) has the molecular formula C26H32Cl2N6O4 and a molecular weight of 563.49 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 90436870
• Molecular Formula: C26H32Cl2N6O4
• Molecular Weight: 563.49 g/mol
• Exact Mass: 562.19
• IUPAC Name: N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCCC[C@H]1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OCC)cc(OCC)c1Cl)C2
• InChI: InChI=1S/C26H32Cl2N6O4/c1-5-20(35)30-16-10-8-9-11-17(16)31-25-29-13-15-14-34(26(36)33(4)24(15)32-25)23-21(27)18(37-6-2)12-19(22(23)28)38-7-3/h5,12-13,16-17H,1,6-11,14H2,2-4H3,(H,30,35)(H,29,31,32)/t16-,17+/m0/s1
• InChIKey: QOGXCBLSLSINQH-DLBZAZTESA-N
• XLogP: 5.18
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.49
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 90436870) is N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)N[C@H]1CCCC[C@H]1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OCC)cc(OCC)c1Cl)C2.

What is the InChIKey of N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The InChIKey is QOGXCBLSLSINQH-DLBZAZTESA-N. The full InChI is InChI=1S/C26H32Cl2N6O4/c1-5-20(35)30-16-10-8-9-11-17(16)31-25-29-13-15-14-34(26(36)33(4)24(15)32-25)23-21(27)18(37-6-2)12-19(22(23)28)38-7-3/h5,12-13,16-17H,1,6-11,14H2,2-4H3,(H,30,35)(H,29,31,32)/t16-,17+/m0/s1.

What are the key properties of N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 563.49 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 90436870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).