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

C25H24ClF3N4O3 — CID 57377279

IUPAC6-(4-chlorobenzoyl)-3-ethoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCCOn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C25H24ClF3N4O3/c1-3-36-33-23(35)20-14-32(22(34)17-6-10-19(26)11-7-17)13-12-21(20)31-24(33)30-15(2)16-4-8-18(9-5-16)25(27,28)29/h4-11,15H,3,12-14H2,1-2H3,(H,30,31)/t15-/m0/s1
InChIKeyUGYLMEUHQNXYJB-HNNXBMFYSA-N
MW520.94 g/mol
LogP4.74
Rot. Bonds6

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

6-(4-chlorobenzoyl)-3-ethoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 57377279) has the molecular formula C25H24ClF3N4O3 and a molecular weight of 520.94 g/mol. Its IUPAC name is 6-(4-chlorobenzoyl)-3-ethoxy-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-ethoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID57377279
Molecular FormulaC25H24ClF3N4O3
Molecular Weight520.94 g/mol
Exact Mass520.15
IUPAC Name6-(4-chlorobenzoyl)-3-ethoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCCOn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C25H24ClF3N4O3/c1-3-36-33-23(35)20-14-32(22(34)17-6-10-19(26)11-7-17)13-12-21(20)31-24(33)30-15(2)16-4-8-18(9-5-16)25(27,28)29/h4-11,15H,3,12-14H2,1-2H3,(H,30,31)/t15-/m0/s1
InChIKeyUGYLMEUHQNXYJB-HNNXBMFYSA-N
XLogP4.74
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.94
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobenzoyl)-3-ethoxy-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-ethoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 57377279) is 6-(4-chlorobenzoyl)-3-ethoxy-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-ethoxy-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-ethoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is CCOn1c(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-ethoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is UGYLMEUHQNXYJB-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O3/c1-3-36-33-23(35)20-14-32(22(34)17-6-10-19(26)11-7-17)13-12-21(20)31-24(33)30-15(2)16-4-8-18(9-5-16)25(27,28)29/h4-11,15H,3,12-14H2,1-2H3,(H,30,31)/t15-/m0/s1.
What are the key properties of 6-(4-chlorobenzoyl)-3-ethoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
6-(4-chlorobenzoyl)-3-ethoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 520.94 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobenzoyl)-3-ethoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 57377279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).