N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-phenylcyclohexyl]prop-2-enamide

C30H34N6O4 — CID 167203319

About N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-phenylcyclohexyl]prop-2-enamide

N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-phenylcyclohexyl]prop-2-enamide (PubChem CID 167203319) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-phenylcyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-phenylcyclohexyl]prop-2-enamide
• PubChem CID: 167203319
• Molecular Formula: C30H34N6O4
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.26
• IUPAC Name: N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-phenylcyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCC(c2ccccc2)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)cc(OC)c1)C2
• InChI: InChI=1S/C30H34N6O4/c1-5-27(37)32-25-12-11-20(19-9-7-6-8-10-19)13-26(25)33-29-31-17-21-18-36(30(38)35(2)28(21)34-29)22-14-23(39-3)16-24(15-22)40-4/h5-10,14-17,20,25-26H,1,11-13,18H2,2-4H3,(H,32,37)(H,31,33,34)
• InChIKey: FSASRLOTVFPNBW-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.49
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-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-phenylcyclohexyl]prop-2-enamide?

The IUPAC name of N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-phenylcyclohexyl]prop-2-enamide (CID 167203319) is N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-phenylcyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-phenylcyclohexyl]prop-2-enamide?

The canonical SMILES for N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-phenylcyclohexyl]prop-2-enamide is C=CC(=O)NC1CCC(c2ccccc2)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)cc(OC)c1)C2.

What is the InChIKey of N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-phenylcyclohexyl]prop-2-enamide?

The InChIKey is FSASRLOTVFPNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-5-27(37)32-25-12-11-20(19-9-7-6-8-10-19)13-26(25)33-29-31-17-21-18-36(30(38)35(2)28(21)34-29)22-14-23(39-3)16-24(15-22)40-4/h5-10,14-17,20,25-26H,1,11-13,18H2,2-4H3,(H,32,37)(H,31,33,34).

What are the key properties of N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-phenylcyclohexyl]prop-2-enamide?

N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-phenylcyclohexyl]prop-2-enamide has a molecular weight of 542.64 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-phenylcyclohexyl]prop-2-enamide is sourced from PubChem (CID 167203319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).