4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid

C25H28Cl2N6O6 — CID 123158182

About 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid

4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid (PubChem CID 123158182) has the molecular formula C25H28Cl2N6O6 and a molecular weight of 579.44 g/mol. Its IUPAC name is 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid
• PubChem CID: 123158182
• Molecular Formula: C25H28Cl2N6O6
• Molecular Weight: 579.44 g/mol
• Exact Mass: 578.14
• IUPAC Name: 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid
• SMILES: C=CC(=O)NC1CC(C(=O)O)CCC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C25H28Cl2N6O6/c1-5-18(34)29-15-8-12(23(35)36)6-7-14(15)30-24-28-10-13-11-33(25(37)32(2)22(13)31-24)21-19(26)16(38-3)9-17(39-4)20(21)27/h5,9-10,12,14-15H,1,6-8,11H2,2-4H3,(H,29,34)(H,35,36)(H,28,30,31)
• InChIKey: OUNORLNNHASSDE-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 146.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.44
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid (CID 123158182) is 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid is C=CC(=O)NC1CC(C(=O)O)CCC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid?

The InChIKey is OUNORLNNHASSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N6O6/c1-5-18(34)29-15-8-12(23(35)36)6-7-14(15)30-24-28-10-13-11-33(25(37)32(2)22(13)31-24)21-19(26)16(38-3)9-17(39-4)20(21)27/h5,9-10,12,14-15H,1,6-8,11H2,2-4H3,(H,29,34)(H,35,36)(H,28,30,31).

What are the key properties of 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid?

4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 579.44 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123158182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).