N-[3-[2-[3-(dimethylamino)anilino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-2,5-bis(trifluoromethyl)benzamide

C30H25F6N7O2 — CID 59711887

About N-[3-[2-[3-(dimethylamino)anilino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-2,5-bis(trifluoromethyl)benzamide

N-[3-[2-[3-(dimethylamino)anilino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-2,5-bis(trifluoromethyl)benzamide (PubChem CID 59711887) has the molecular formula C30H25F6N7O2 and a molecular weight of 629.57 g/mol. Its IUPAC name is N-[3-[2-[3-(dimethylamino)anilino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-2,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[3-(dimethylamino)anilino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-2,5-bis(trifluoromethyl)benzamide
• PubChem CID: 59711887
• Molecular Formula: C30H25F6N7O2
• Molecular Weight: 629.57 g/mol
• Exact Mass: 629.20
• IUPAC Name: N-[3-[2-[3-(dimethylamino)anilino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-2,5-bis(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)cc1N1Cc2cnc(Nc3cccc(N(C)C)c3)nc2NC1=O
• InChI: InChI=1S/C30H25F6N7O2/c1-16-7-9-20(38-26(44)22-11-18(29(31,32)33)8-10-23(22)30(34,35)36)13-24(16)43-15-17-14-37-27(40-25(17)41-28(43)45)39-19-5-4-6-21(12-19)42(2)3/h4-14H,15H2,1-3H3,(H,38,44)(H2,37,39,40,41,45)
• InChIKey: XWINIHVOQMEUQC-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.57
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-(dimethylamino)anilino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-2,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[2-[3-(dimethylamino)anilino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-2,5-bis(trifluoromethyl)benzamide (CID 59711887) is N-[3-[2-[3-(dimethylamino)anilino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-2,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[2-[3-(dimethylamino)anilino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-2,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[2-[3-(dimethylamino)anilino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-2,5-bis(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)cc1N1Cc2cnc(Nc3cccc(N(C)C)c3)nc2NC1=O.

What is the InChIKey of N-[3-[2-[3-(dimethylamino)anilino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-2,5-bis(trifluoromethyl)benzamide?

The InChIKey is XWINIHVOQMEUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6N7O2/c1-16-7-9-20(38-26(44)22-11-18(29(31,32)33)8-10-23(22)30(34,35)36)13-24(16)43-15-17-14-37-27(40-25(17)41-28(43)45)39-19-5-4-6-21(12-19)42(2)3/h4-14H,15H2,1-3H3,(H,38,44)(H2,37,39,40,41,45).

What are the key properties of N-[3-[2-[3-(dimethylamino)anilino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-2,5-bis(trifluoromethyl)benzamide?

N-[3-[2-[3-(dimethylamino)anilino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-2,5-bis(trifluoromethyl)benzamide has a molecular weight of 629.57 g/mol, XLogP of 7.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-(dimethylamino)anilino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-2,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 59711887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).