6-(4-chlorobenzoyl)-2-[[1-(4-chlorophenyl)-4,4,4-trifluorobutyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C25H23Cl2F3N4O3 — CID 66685769

IUPAC6-(4-chlorobenzoyl)-2-[[1-(4-chlorophenyl)-4,4,4-trifluorobutyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOn1c(NC(CCC(F)(F)F)c2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C25H23Cl2F3N4O3/c1-37-34-23(36)19-14-33(22(35)16-4-8-18(27)9-5-16)13-11-21(19)32-24(34)31-20(10-12-25(28,29)30)15-2-6-17(26)7-3-15/h2-9,20H,10-14H2,1H3,(H,31,32)
InChIKeyTXIZILNRJXXABT-UHFFFAOYSA-N
MW555.38 g/mol
LogP5.30
Rot. Bonds7

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

6-(4-chlorobenzoyl)-2-[[1-(4-chlorophenyl)-4,4,4-trifluorobutyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66685769) has the molecular formula C25H23Cl2F3N4O3 and a molecular weight of 555.38 g/mol. Its IUPAC name is 6-(4-chlorobenzoyl)-2-[[1-(4-chlorophenyl)-4,4,4-trifluorobutyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorobenzoyl)-2-[[1-(4-chlorophenyl)-4,4,4-trifluorobutyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID66685769
Molecular FormulaC25H23Cl2F3N4O3
Molecular Weight555.38 g/mol
Exact Mass554.11
IUPAC Name6-(4-chlorobenzoyl)-2-[[1-(4-chlorophenyl)-4,4,4-trifluorobutyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOn1c(NC(CCC(F)(F)F)c2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C25H23Cl2F3N4O3/c1-37-34-23(36)19-14-33(22(35)16-4-8-18(27)9-5-16)13-11-21(19)32-24(34)31-20(10-12-25(28,29)30)15-2-6-17(26)7-3-15/h2-9,20H,10-14H2,1H3,(H,31,32)
InChIKeyTXIZILNRJXXABT-UHFFFAOYSA-N
XLogP5.30
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.38
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(4-chlorobenzoyl)-2-[[1-(4-chlorophenyl)-4,4,4-trifluorobutyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobenzoyl)-2-[[1-(4-chlorophenyl)-4,4,4-trifluorobutyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorobenzoyl)-2-[[1-(4-chlorophenyl)-4,4,4-trifluorobutyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 66685769) is 6-(4-chlorobenzoyl)-2-[[1-(4-chlorophenyl)-4,4,4-trifluorobutyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorobenzoyl)-2-[[1-(4-chlorophenyl)-4,4,4-trifluorobutyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorobenzoyl)-2-[[1-(4-chlorophenyl)-4,4,4-trifluorobutyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is COn1c(NC(CCC(F)(F)F)c2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2.
What is the InChIKey of 6-(4-chlorobenzoyl)-2-[[1-(4-chlorophenyl)-4,4,4-trifluorobutyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is TXIZILNRJXXABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2F3N4O3/c1-37-34-23(36)19-14-33(22(35)16-4-8-18(27)9-5-16)13-11-21(19)32-24(34)31-20(10-12-25(28,29)30)15-2-6-17(26)7-3-15/h2-9,20H,10-14H2,1H3,(H,31,32).
What are the key properties of 6-(4-chlorobenzoyl)-2-[[1-(4-chlorophenyl)-4,4,4-trifluorobutyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
6-(4-chlorobenzoyl)-2-[[1-(4-chlorophenyl)-4,4,4-trifluorobutyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 555.38 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobenzoyl)-2-[[1-(4-chlorophenyl)-4,4,4-trifluorobutyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66685769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).