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

C29H25F3N6O2 — CID 127030482

IUPACN-[4-methyl-3-[1-methyl-7-(4-methylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cc1
InChIInChI=1S/C29H25F3N6O2/c1-17-7-10-22(11-8-17)35-27-33-15-20-16-38(28(40)37(3)25(20)36-27)24-14-23(12-9-18(24)2)34-26(39)19-5-4-6-21(13-19)29(30,31)32/h4-15H,16H2,1-3H3,(H,34,39)(H,33,35,36)
InChIKeyOYPQDZOGQCNZHY-UHFFFAOYSA-N
MW546.55 g/mol
LogP6.68
Rot. Bonds5

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

N-[4-methyl-3-[1-methyl-7-(4-methylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 127030482) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is N-[4-methyl-3-[1-methyl-7-(4-methylanilino)-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-methylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID127030482
Molecular FormulaC29H25F3N6O2
Molecular Weight546.55 g/mol
Exact Mass546.20
IUPAC NameN-[4-methyl-3-[1-methyl-7-(4-methylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cc1
InChIInChI=1S/C29H25F3N6O2/c1-17-7-10-22(11-8-17)35-27-33-15-20-16-38(28(40)37(3)25(20)36-27)24-14-23(12-9-18(24)2)34-26(39)19-5-4-6-21(13-19)29(30,31)32/h4-15H,16H2,1-3H3,(H,34,39)(H,33,35,36)
InChIKeyOYPQDZOGQCNZHY-UHFFFAOYSA-N
XLogP6.68
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[1-methyl-7-(4-methylanilino)-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-methylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 127030482) is N-[4-methyl-3-[1-methyl-7-(4-methylanilino)-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-methylanilino)-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-methylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cc1.
What is the InChIKey of N-[4-methyl-3-[1-methyl-7-(4-methylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OYPQDZOGQCNZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c1-17-7-10-22(11-8-17)35-27-33-15-20-16-38(28(40)37(3)25(20)36-27)24-14-23(12-9-18(24)2)34-26(39)19-5-4-6-21(13-19)29(30,31)32/h4-15H,16H2,1-3H3,(H,34,39)(H,33,35,36).
What are the key properties of N-[4-methyl-3-[1-methyl-7-(4-methylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[1-methyl-7-(4-methylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 546.55 g/mol, XLogP of 6.68, 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-methylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 127030482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).