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

C30H27F3N6O2 — CID 127030163

IUPACN-[3-[7-(3,4-dimethylanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cc1C
InChIInChI=1S/C30H27F3N6O2/c1-17-8-10-23(12-19(17)3)36-28-34-15-21-16-39(29(41)38(4)26(21)37-28)25-14-24(11-9-18(25)2)35-27(40)20-6-5-7-22(13-20)30(31,32)33/h5-15H,16H2,1-4H3,(H,35,40)(H,34,36,37)
InChIKeyDEZREXQGZNQARV-UHFFFAOYSA-N
MW560.58 g/mol
LogP6.99
Rot. Bonds5

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

N-[3-[7-(3,4-dimethylanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 127030163) has the molecular formula C30H27F3N6O2 and a molecular weight of 560.58 g/mol. Its IUPAC name is N-[3-[7-(3,4-dimethylanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-(3,4-dimethylanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID127030163
Molecular FormulaC30H27F3N6O2
Molecular Weight560.58 g/mol
Exact Mass560.21
IUPAC NameN-[3-[7-(3,4-dimethylanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cc1C
InChIInChI=1S/C30H27F3N6O2/c1-17-8-10-23(12-19(17)3)36-28-34-15-21-16-39(29(41)38(4)26(21)37-28)25-14-24(11-9-18(25)2)35-27(40)20-6-5-7-22(13-20)30(31,32)33/h5-15H,16H2,1-4H3,(H,35,40)(H,34,36,37)
InChIKeyDEZREXQGZNQARV-UHFFFAOYSA-N
XLogP6.99
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(3,4-dimethylanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-(3,4-dimethylanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 127030163) is N-[3-[7-(3,4-dimethylanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[7-(3,4-dimethylanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-(3,4-dimethylanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cc1C.
What is the InChIKey of N-[3-[7-(3,4-dimethylanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DEZREXQGZNQARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O2/c1-17-8-10-23(12-19(17)3)36-28-34-15-21-16-39(29(41)38(4)26(21)37-28)25-14-24(11-9-18(25)2)35-27(40)20-6-5-7-22(13-20)30(31,32)33/h5-15H,16H2,1-4H3,(H,35,40)(H,34,36,37).
What are the key properties of N-[3-[7-(3,4-dimethylanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-(3,4-dimethylanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 560.58 g/mol, XLogP of 6.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(3,4-dimethylanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 127030163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).