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

C26H24ClF3N4O3 — CID 66689034

IUPAC6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-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)/C=C/c1ccc(Cl)cc1)CC2
InChIInChI=1S/C26H24ClF3N4O3/c1-16(18-6-8-19(9-7-18)26(28,29)30)31-25-32-22-13-14-33(15-21(22)24(36)34(25)37-2)23(35)12-5-17-3-10-20(27)11-4-17/h3-12,16H,13-15H2,1-2H3,(H,31,32)/b12-5+/t16-/m0/s1
InChIKeyAWAUQRUBWDSGPH-SRXKAHCNSA-N
MW532.95 g/mol
LogP4.75
Rot. Bonds6

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

6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66689034) has the molecular formula C26H24ClF3N4O3 and a molecular weight of 532.95 g/mol. Its IUPAC name is 6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-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-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID66689034
Molecular FormulaC26H24ClF3N4O3
Molecular Weight532.95 g/mol
Exact Mass532.15
IUPAC Name6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-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)/C=C/c1ccc(Cl)cc1)CC2
InChIInChI=1S/C26H24ClF3N4O3/c1-16(18-6-8-19(9-7-18)26(28,29)30)31-25-32-22-13-14-33(15-21(22)24(36)34(25)37-2)23(35)12-5-17-3-10-20(27)11-4-17/h3-12,16H,13-15H2,1-2H3,(H,31,32)/b12-5+/t16-/m0/s1
InChIKeyAWAUQRUBWDSGPH-SRXKAHCNSA-N
XLogP4.75
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.95
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-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-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 66689034) is 6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-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-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-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-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-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)/C=C/c1ccc(Cl)cc1)CC2.
What is the InChIKey of 6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AWAUQRUBWDSGPH-SRXKAHCNSA-N. The full InChI is InChI=1S/C26H24ClF3N4O3/c1-16(18-6-8-19(9-7-18)26(28,29)30)31-25-32-22-13-14-33(15-21(22)24(36)34(25)37-2)23(35)12-5-17-3-10-20(27)11-4-17/h3-12,16H,13-15H2,1-2H3,(H,31,32)/b12-5+/t16-/m0/s1.
What are the key properties of 6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-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 532.95 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-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 66689034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).