N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide

C24H30Cl2N6O3 — CID 123469596

About N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 123469596) has the molecular formula C24H30Cl2N6O3 and a molecular weight of 521.45 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 123469596
• Molecular Formula: C24H30Cl2N6O3
• Molecular Weight: 521.45 g/mol
• Exact Mass: 520.18
• IUPAC Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(C)CN(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C24H30Cl2N6O3/c1-5-19(33)28-15-8-6-7-9-16(15)29-24-27-11-14-12-32(13-31(2)23(14)30-24)22-20(25)17(34-3)10-18(35-4)21(22)26/h5,10-11,15-16H,1,6-9,12-13H2,2-4H3,(H,28,33)(H,27,29,30)
• InChIKey: GJXNMXAMNBUMKF-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
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 N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide (CID 123469596) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(C)CN(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide?

The InChIKey is GJXNMXAMNBUMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N6O3/c1-5-19(33)28-15-8-6-7-9-16(15)29-24-27-11-14-12-32(13-31(2)23(14)30-24)22-20(25)17(34-3)10-18(35-4)21(22)26/h5,10-11,15-16H,1,6-9,12-13H2,2-4H3,(H,28,33)(H,27,29,30).

What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide?

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 521.45 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 123469596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).