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

C25H30Cl2N6O3 — CID 144709221

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

N-[2-[[3-(2,6-dichloro-3-ethyl-5-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 144709221) has the molecular formula C25H30Cl2N6O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is N-[2-[[3-(2,6-dichloro-3-ethyl-5-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[3-(2,6-dichloro-3-ethyl-5-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 144709221
• Molecular Formula: C25H30Cl2N6O3
• Molecular Weight: 533.46 g/mol
• Exact Mass: 532.18
• IUPAC Name: N-[2-[[3-(2,6-dichloro-3-ethyl-5-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(CC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C25H30Cl2N6O3/c1-5-14-11-18(36-4)21(27)22(20(14)26)33-13-15-12-28-24(31-23(15)32(3)25(33)35)30-17-10-8-7-9-16(17)29-19(34)6-2/h6,11-12,16-17H,2,5,7-10,13H2,1,3-4H3,(H,29,34)(H,28,30,31)
• InChIKey: RHOQIVJBCCDRME-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2,6-dichloro-3-ethyl-5-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[2-[[3-(2,6-dichloro-3-ethyl-5-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 144709221) is N-[2-[[3-(2,6-dichloro-3-ethyl-5-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[[3-(2,6-dichloro-3-ethyl-5-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(CC)cc(OC)c1Cl)C2.

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

The InChIKey is RHOQIVJBCCDRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N6O3/c1-5-14-11-18(36-4)21(27)22(20(14)26)33-13-15-12-28-24(31-23(15)32(3)25(33)35)30-17-10-8-7-9-16(17)29-19(34)6-2/h6,11-12,16-17H,2,5,7-10,13H2,1,3-4H3,(H,29,34)(H,28,30,31).

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

N-[2-[[3-(2,6-dichloro-3-ethyl-5-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 533.46 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(2,6-dichloro-3-ethyl-5-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 144709221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).