6-(4-chlorobenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C24H22ClF3N4O3 — CID 66685749

IUPAC6-(4-chlorobenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C24H22ClF3N4O3/c1-14(15-3-7-17(8-4-15)24(26,27)28)29-23-30-20-11-12-31(13-19(20)22(34)32(23)35-2)21(33)16-5-9-18(25)10-6-16/h3-10,14H,11-13H2,1-2H3,(H,29,30)/t14-/m0/s1
InChIKeyOKAQLHMRGWUDIT-AWEZNQCLSA-N
MW506.91 g/mol
LogP4.35
Rot. Bonds5

About 6-(4-chlorobenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

6-(4-chlorobenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66685749) has the molecular formula C24H22ClF3N4O3 and a molecular weight of 506.91 g/mol. Its IUPAC name is 6-(4-chlorobenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorobenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID66685749
Molecular FormulaC24H22ClF3N4O3
Molecular Weight506.91 g/mol
Exact Mass506.13
IUPAC Name6-(4-chlorobenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C24H22ClF3N4O3/c1-14(15-3-7-17(8-4-15)24(26,27)28)29-23-30-20-11-12-31(13-19(20)22(34)32(23)35-2)21(33)16-5-9-18(25)10-6-16/h3-10,14H,11-13H2,1-2H3,(H,29,30)/t14-/m0/s1
InChIKeyOKAQLHMRGWUDIT-AWEZNQCLSA-N
XLogP4.35
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.91
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-4-[3-methoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
CID 49787185
6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 49821644
6-(4-chlorobenzoyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 49821738
6-(4-chlorobenzoyl)-3-ethoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 57377279
6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride
CID 57378578
6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 57378579
6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-prop-2-ynyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 57378580
4-[3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
CID 57378695
4-[3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile
CID 57378696
4-[3-but-2-ynyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile;hydrochloride
CID 57378922
6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66685174
6-(4-chlorobenzoyl)-3-(dimethylamino)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66685410

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorobenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 66685749) is 6-(4-chlorobenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorobenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorobenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2.
What is the InChIKey of 6-(4-chlorobenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OKAQLHMRGWUDIT-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H22ClF3N4O3/c1-14(15-3-7-17(8-4-15)24(26,27)28)29-23-30-20-11-12-31(13-19(20)22(34)32(23)35-2)21(33)16-5-9-18(25)10-6-16/h3-10,14H,11-13H2,1-2H3,(H,29,30)/t14-/m0/s1.
What are the key properties of 6-(4-chlorobenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
6-(4-chlorobenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 506.91 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66685749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).