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

C25H31ClN6O4 — CID 166655191

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

N-[(1S,2R)-2-[[3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 166655191) has the molecular formula C25H31ClN6O4 and a molecular weight of 515.01 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-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-chloro-3,5-dimethoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 166655191
• Molecular Formula: C25H31ClN6O4
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.21
• IUPAC Name: N-[(1S,2R)-2-[[3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-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(C)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C25H31ClN6O4/c1-6-20(33)28-16-9-7-8-10-17(16)29-24-27-12-15-13-32(25(34)31(3)23(15)30-24)22-14(2)18(35-4)11-19(36-5)21(22)26/h6,11-12,16-17H,1,7-10,13H2,2-5H3,(H,28,33)(H,27,29,30)/t16-,17+/m0/s1
• InChIKey: JYICLAISPYCFRH-DLBZAZTESA-N
• XLogP: 4.06
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	4.06
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-chloro-3,5-dimethoxy-6-methylphenyl)-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-chloro-3,5-dimethoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 166655191) is N-[(1S,2R)-2-[[3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-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-chloro-3,5-dimethoxy-6-methylphenyl)-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-chloro-3,5-dimethoxy-6-methylphenyl)-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(C)c(OC)cc(OC)c1Cl)C2.

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

The InChIKey is JYICLAISPYCFRH-DLBZAZTESA-N. The full InChI is InChI=1S/C25H31ClN6O4/c1-6-20(33)28-16-9-7-8-10-17(16)29-24-27-12-15-13-32(25(34)31(3)23(15)30-24)22-14(2)18(35-4)11-19(36-5)21(22)26/h6,11-12,16-17H,1,7-10,13H2,2-5H3,(H,28,33)(H,27,29,30)/t16-,17+/m0/s1.

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

N-[(1S,2R)-2-[[3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 515.01 g/mol, XLogP of 4.06, 7 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-chloro-3,5-dimethoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 166655191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).