6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C24H22ClF3N4O4 — CID 91012107

IUPAC6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOn1c(NCc2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)COc1ccc(Cl)cc1)CC2
InChIInChI=1S/C24H22ClF3N4O4/c1-35-32-22(34)19-13-31(21(33)14-36-18-8-6-17(25)7-9-18)11-10-20(19)30-23(32)29-12-15-2-4-16(5-3-15)24(26,27)28/h2-9H,10-14H2,1H3,(H,29,30)
InChIKeyBSLAVVTYYPNGEV-UHFFFAOYSA-N
MW522.91 g/mol
LogP3.55
Rot. Bonds7

About 6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 91012107) has the molecular formula C24H22ClF3N4O4 and a molecular weight of 522.91 g/mol. Its IUPAC name is 6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID91012107
Molecular FormulaC24H22ClF3N4O4
Molecular Weight522.91 g/mol
Exact Mass522.13
IUPAC Name6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOn1c(NCc2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)COc1ccc(Cl)cc1)CC2
InChIInChI=1S/C24H22ClF3N4O4/c1-35-32-22(34)19-13-31(21(33)14-36-18-8-6-17(25)7-9-18)11-10-20(19)30-23(32)29-12-15-2-4-16(5-3-15)24(26,27)28/h2-9H,10-14H2,1H3,(H,29,30)
InChIKeyBSLAVVTYYPNGEV-UHFFFAOYSA-N
XLogP3.55
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.91
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-6-[2-(4-methylphenoxy)acetyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 91404695
6-(4-chlorobenzoyl)-2-[3-(4-chlorophenyl)propylamino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 68755968
3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 91402045
2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-N-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 68586697
3-fluoro-4-[3-methoxy-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile;hydrochloride
CID 68758019
[2-[1-(4-chlorophenyl)ethylamino]-6-[2-(4-cyanophenoxy)acetyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl] hypochlorite
CID 91494937
6-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylamino]-3-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66695183
6-(4-chlorobenzoyl)-2-[1-(4-chlorophenyl)ethylamino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66689706
2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 93223135
5-[2-(4-chlorophenoxy)acetyl]-N-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066561
N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 68586516
tert-butyl 3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 66685418

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 91012107) is 6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is COn1c(NCc2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)COc1ccc(Cl)cc1)CC2.
What is the InChIKey of 6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BSLAVVTYYPNGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O4/c1-35-32-22(34)19-13-31(21(33)14-36-18-8-6-17(25)7-9-18)11-10-20(19)30-23(32)29-12-15-2-4-16(5-3-15)24(26,27)28/h2-9H,10-14H2,1H3,(H,29,30).
What are the key properties of 6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 522.91 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 91012107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).