N-[4-methyl-3-[1-methyl-7-[4-methyl-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

C30H24F6N6O2 — CID 127030483

IUPACN-[4-methyl-3-[1-methyl-7-[4-methyl-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3ccc(C)c(C(F)(F)F)c3)nc2N(C)C1=O
InChIInChI=1S/C30H24F6N6O2/c1-16-7-9-21(12-23(16)30(34,35)36)39-27-37-14-19-15-42(28(44)41(3)25(19)40-27)24-13-22(10-8-17(24)2)38-26(43)18-5-4-6-20(11-18)29(31,32)33/h4-14H,15H2,1-3H3,(H,38,43)(H,37,39,40)
InChIKeyQIZZAIKZILRVBM-UHFFFAOYSA-N
MW614.55 g/mol
LogP7.70
Rot. Bonds5

About N-[4-methyl-3-[1-methyl-7-[4-methyl-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[1-methyl-7-[4-methyl-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 127030483) has the molecular formula C30H24F6N6O2 and a molecular weight of 614.55 g/mol. Its IUPAC name is N-[4-methyl-3-[1-methyl-7-[4-methyl-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[1-methyl-7-[4-methyl-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID127030483
Molecular FormulaC30H24F6N6O2
Molecular Weight614.55 g/mol
Exact Mass614.19
IUPAC NameN-[4-methyl-3-[1-methyl-7-[4-methyl-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3ccc(C)c(C(F)(F)F)c3)nc2N(C)C1=O
InChIInChI=1S/C30H24F6N6O2/c1-16-7-9-21(12-23(16)30(34,35)36)39-27-37-14-19-15-42(28(44)41(3)25(19)40-27)24-13-22(10-8-17(24)2)38-26(43)18-5-4-6-20(11-18)29(31,32)33/h4-14H,15H2,1-3H3,(H,38,43)(H,37,39,40)
InChIKeyQIZZAIKZILRVBM-UHFFFAOYSA-N
XLogP7.70
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-methyl-3-[1-methyl-7-[4-methyl-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

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N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
6-((Z)-Amino(Imino)Methyl)-N-(4-(Aminomethyl)Phenyl)-4-(Pyrimidin-2-Ylamino)-2-Naphthamide
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3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
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Pluripotin
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Ddr-trk-1
CID 121231414
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
N-{2-[(N,N-Diethylglycyl)amino]-5-(trifluoromethyl)phenyl}-4-methyl-3-[2-(methylamino)quinazolin-6-YL]benzamide
CID 15991575

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[1-methyl-7-[4-methyl-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[1-methyl-7-[4-methyl-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 127030483) is N-[4-methyl-3-[1-methyl-7-[4-methyl-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[1-methyl-7-[4-methyl-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[1-methyl-7-[4-methyl-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3ccc(C)c(C(F)(F)F)c3)nc2N(C)C1=O.
What is the InChIKey of N-[4-methyl-3-[1-methyl-7-[4-methyl-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QIZZAIKZILRVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F6N6O2/c1-16-7-9-21(12-23(16)30(34,35)36)39-27-37-14-19-15-42(28(44)41(3)25(19)40-27)24-13-22(10-8-17(24)2)38-26(43)18-5-4-6-20(11-18)29(31,32)33/h4-14H,15H2,1-3H3,(H,38,43)(H,37,39,40).
What are the key properties of N-[4-methyl-3-[1-methyl-7-[4-methyl-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[1-methyl-7-[4-methyl-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 614.55 g/mol, XLogP of 7.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[1-methyl-7-[4-methyl-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 127030483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).