N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide

C30H37Cl2N7O4 — CID 91898353

About N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide

N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide (PubChem CID 91898353) has the molecular formula C30H37Cl2N7O4 and a molecular weight of 630.58 g/mol. Its IUPAC name is N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide
• PubChem CID: 91898353
• Molecular Formula: C30H37Cl2N7O4
• Molecular Weight: 630.58 g/mol
• Exact Mass: 629.23
• IUPAC Name: N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide
• SMILES: CCNCCCCNc1ncc2c(n1)N(Cc1cccc(NC(=O)CC)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C30H37Cl2N7O4/c1-5-24(40)36-21-11-9-10-19(14-21)17-39-28-20(16-35-29(37-28)34-13-8-7-12-33-6-2)18-38(30(39)41)27-25(31)22(42-3)15-23(43-4)26(27)32/h9-11,14-16,33H,5-8,12-13,17-18H2,1-4H3,(H,36,40)(H,34,35,37)
• InChIKey: HEIWGGHLGABSLB-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.58
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide?

The IUPAC name of N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide (CID 91898353) is N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide.

What is the SMILES notation for N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide?

The canonical SMILES for N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide is CCNCCCCNc1ncc2c(n1)N(Cc1cccc(NC(=O)CC)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide?

The InChIKey is HEIWGGHLGABSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2N7O4/c1-5-24(40)36-21-11-9-10-19(14-21)17-39-28-20(16-35-29(37-28)34-13-8-7-12-33-6-2)18-38(30(39)41)27-25(31)22(42-3)15-23(43-4)26(27)32/h9-11,14-16,33H,5-8,12-13,17-18H2,1-4H3,(H,36,40)(H,34,35,37).

What are the key properties of N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide?

N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide has a molecular weight of 630.58 g/mol, XLogP of 6.10, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide is sourced from PubChem (CID 91898353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).