(2,4-diamino-5-methylquinazolin-6-yl)-[4-(trifluoromethyl)phenyl]methanone

C17H13F3N4O — CID 54278060

IUPAC(2,4-diamino-5-methylquinazolin-6-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(C(=O)c2ccc(C(F)(F)F)cc2)ccc2nc(N)nc(N)c12
InChIInChI=1S/C17H13F3N4O/c1-8-11(6-7-12-13(8)15(21)24-16(22)23-12)14(25)9-2-4-10(5-3-9)17(18,19)20/h2-7H,1H3,(H4,21,22,23,24)
InChIKeyROVBCNXBXPJQKK-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.35
Rot. Bonds2

About (2,4-diamino-5-methylquinazolin-6-yl)-[4-(trifluoromethyl)phenyl]methanone

(2,4-diamino-5-methylquinazolin-6-yl)-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 54278060) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is (2,4-diamino-5-methylquinazolin-6-yl)-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(2,4-diamino-5-methylquinazolin-6-yl)-[4-(trifluoromethyl)phenyl]methanone
PubChem CID54278060
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name(2,4-diamino-5-methylquinazolin-6-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(C(=O)c2ccc(C(F)(F)F)cc2)ccc2nc(N)nc(N)c12
InChIInChI=1S/C17H13F3N4O/c1-8-11(6-7-12-13(8)15(21)24-16(22)23-12)14(25)9-2-4-10(5-3-9)17(18,19)20/h2-7H,1H3,(H4,21,22,23,24)
InChIKeyROVBCNXBXPJQKK-UHFFFAOYSA-N
XLogP3.35
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Fatty acids, C16-18, sulfo, 1-Me esters, sodium salts
CID 53346507
Bms-833923
CID 57662985
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminoquinazoline amide, 35
CID 25138148
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)benzamide
CID 11510392
3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 16086078
N-(4-methyl-3-(2-(methylamino)quinazolin-6-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 16086091
4-methyl-N-(2-methyl-3-4-methyl-N-(2-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086099
2-fluoro-4-methyl-5-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086110
5-(2-aminoquinazolin-6-yl)-2-fluoro-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086111
3-(2-anilinoquinazolin-6-yl)-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 16086142

Frequently Asked Questions

What is the IUPAC name of (2,4-diamino-5-methylquinazolin-6-yl)-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (2,4-diamino-5-methylquinazolin-6-yl)-[4-(trifluoromethyl)phenyl]methanone (CID 54278060) is (2,4-diamino-5-methylquinazolin-6-yl)-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (2,4-diamino-5-methylquinazolin-6-yl)-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (2,4-diamino-5-methylquinazolin-6-yl)-[4-(trifluoromethyl)phenyl]methanone is Cc1c(C(=O)c2ccc(C(F)(F)F)cc2)ccc2nc(N)nc(N)c12.
What is the InChIKey of (2,4-diamino-5-methylquinazolin-6-yl)-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is ROVBCNXBXPJQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c1-8-11(6-7-12-13(8)15(21)24-16(22)23-12)14(25)9-2-4-10(5-3-9)17(18,19)20/h2-7H,1H3,(H4,21,22,23,24).
What are the key properties of (2,4-diamino-5-methylquinazolin-6-yl)-[4-(trifluoromethyl)phenyl]methanone?
(2,4-diamino-5-methylquinazolin-6-yl)-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 346.31 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diamino-5-methylquinazolin-6-yl)-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 54278060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).