6-[[4-(3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one

C27H22F3N5O2 — CID 118908132

IUPAC6-[[4-(3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(Nc3ncc(C(F)(F)F)c(Nc4cccc(OCc5ccccc5)c4)n3)ccc2N1
InChIInChI=1S/C27H22F3N5O2/c28-27(29,30)22-15-31-26(33-20-10-11-23-18(13-20)9-12-24(36)34-23)35-25(22)32-19-7-4-8-21(14-19)37-16-17-5-2-1-3-6-17/h1-8,10-11,13-15H,9,12,16H2,(H,34,36)(H2,31,32,33,35)
InChIKeyKMEQOYFDAIUZRW-UHFFFAOYSA-N
MW505.50 g/mol
LogP6.45
Rot. Bonds7

About 6-[[4-(3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one

6-[[4-(3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118908132) has the molecular formula C27H22F3N5O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is 6-[[4-(3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[[4-(3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID118908132
Molecular FormulaC27H22F3N5O2
Molecular Weight505.50 g/mol
Exact Mass505.17
IUPAC Name6-[[4-(3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(Nc3ncc(C(F)(F)F)c(Nc4cccc(OCc5ccccc5)c4)n3)ccc2N1
InChIInChI=1S/C27H22F3N5O2/c28-27(29,30)22-15-31-26(33-20-10-11-23-18(13-20)9-12-24(36)34-23)35-25(22)32-19-7-4-8-21(14-19)37-16-17-5-2-1-3-6-17/h1-8,10-11,13-15H,9,12,16H2,(H,34,36)(H2,31,32,33,35)
InChIKeyKMEQOYFDAIUZRW-UHFFFAOYSA-N
XLogP6.45
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[[4-(3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[[4-(3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (CID 118908132) is 6-[[4-(3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[[4-(3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[[4-(3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(Nc4cccc(OCc5ccccc5)c4)n3)ccc2N1.
What is the InChIKey of 6-[[4-(3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is KMEQOYFDAIUZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2/c28-27(29,30)22-15-31-26(33-20-10-11-23-18(13-20)9-12-24(36)34-23)35-25(22)32-19-7-4-8-21(14-19)37-16-17-5-2-1-3-6-17/h1-8,10-11,13-15H,9,12,16H2,(H,34,36)(H2,31,32,33,35).
What are the key properties of 6-[[4-(3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
6-[[4-(3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 505.50 g/mol, XLogP of 6.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118908132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).