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

C26H25F3N4O3 — CID 66686124

IUPAC6-(4-ethenylbenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESC=Cc1ccc(C(=O)N2CCc3nc(N[C@@H](C)c4ccc(C(F)(F)F)cc4)n(OC)c(=O)c3C2)cc1
InChIInChI=1S/C26H25F3N4O3/c1-4-17-5-7-19(8-6-17)23(34)32-14-13-22-21(15-32)24(35)33(36-3)25(31-22)30-16(2)18-9-11-20(12-10-18)26(27,28)29/h4-12,16H,1,13-15H2,2-3H3,(H,30,31)/t16-/m0/s1
InChIKeyCOKHVEHQEAGIOJ-INIZCTEOSA-N
MW498.51 g/mol
LogP4.34
Rot. Bonds6

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

6-(4-ethenylbenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66686124) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 6-(4-ethenylbenzoyl)-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-ethenylbenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID66686124
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name6-(4-ethenylbenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESC=Cc1ccc(C(=O)N2CCc3nc(N[C@@H](C)c4ccc(C(F)(F)F)cc4)n(OC)c(=O)c3C2)cc1
InChIInChI=1S/C26H25F3N4O3/c1-4-17-5-7-19(8-6-17)23(34)32-14-13-22-21(15-32)24(35)33(36-3)25(31-22)30-16(2)18-9-11-20(12-10-18)26(27,28)29/h4-12,16H,1,13-15H2,2-3H3,(H,30,31)/t16-/m0/s1
InChIKeyCOKHVEHQEAGIOJ-INIZCTEOSA-N
XLogP4.34
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(4-ethenylbenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-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-ethenylbenzoyl)-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-ethenylbenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 66686124) is 6-(4-ethenylbenzoyl)-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-ethenylbenzoyl)-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-ethenylbenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is C=Cc1ccc(C(=O)N2CCc3nc(N[C@@H](C)c4ccc(C(F)(F)F)cc4)n(OC)c(=O)c3C2)cc1.
What is the InChIKey of 6-(4-ethenylbenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is COKHVEHQEAGIOJ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-4-17-5-7-19(8-6-17)23(34)32-14-13-22-21(15-32)24(35)33(36-3)25(31-22)30-16(2)18-9-11-20(12-10-18)26(27,28)29/h4-12,16H,1,13-15H2,2-3H3,(H,30,31)/t16-/m0/s1.
What are the key properties of 6-(4-ethenylbenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
6-(4-ethenylbenzoyl)-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 498.51 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethenylbenzoyl)-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 66686124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).