N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide

C31H25Cl2F3N6O4 — CID 90436751

About N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide

N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 90436751) has the molecular formula C31H25Cl2F3N6O4 and a molecular weight of 673.48 g/mol. Its IUPAC name is N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 90436751
• Molecular Formula: C31H25Cl2F3N6O4
• Molecular Weight: 673.48 g/mol
• Exact Mass: 672.13
• IUPAC Name: N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(C(F)(F)F)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C31H25Cl2F3N6O4/c1-4-24(43)38-21-12-19(31(34,35)36)10-11-20(21)39-29-37-14-18-16-41(27-25(32)22(45-2)13-23(46-3)26(27)33)30(44)42(28(18)40-29)15-17-8-6-5-7-9-17/h4-14H,1,15-16H2,2-3H3,(H,38,43)(H,37,39,40)
• InChIKey: ITIKLPICIZUYFA-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.48
LogP ≤ 5	7.83
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-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide (CID 90436751) is N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(C(F)(F)F)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is ITIKLPICIZUYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2F3N6O4/c1-4-24(43)38-21-12-19(31(34,35)36)10-11-20(21)39-29-37-14-18-16-41(27-25(32)22(45-2)13-23(46-3)26(27)33)30(44)42(28(18)40-29)15-17-8-6-5-7-9-17/h4-14H,1,15-16H2,2-3H3,(H,38,43)(H,37,39,40).

What are the key properties of N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide?

N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 673.48 g/mol, XLogP of 7.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 90436751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).