1-[4-(4-chlorophenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one

C24H24ClN3O — CID 134794281

IUPAC1-[4-(4-chlorophenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCc2nc(-c3ccccc3)nc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C24H24ClN3O/c1-24(2,3)23(29)28-14-13-20-19(15-28)21(16-9-11-18(25)12-10-16)27-22(26-20)17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3
InChIKeyWGWSZOAKXAOUCO-UHFFFAOYSA-N
MW405.93 g/mol
LogP5.39
Rot. Bonds2

About 1-[4-(4-chlorophenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one

1-[4-(4-chlorophenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one (PubChem CID 134794281) has the molecular formula C24H24ClN3O and a molecular weight of 405.93 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one
PubChem CID134794281
Molecular FormulaC24H24ClN3O
Molecular Weight405.93 g/mol
Exact Mass405.16
IUPAC Name1-[4-(4-chlorophenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCc2nc(-c3ccccc3)nc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C24H24ClN3O/c1-24(2,3)23(29)28-14-13-20-19(15-28)21(16-9-11-18(25)12-10-16)27-22(26-20)17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3
InChIKeyWGWSZOAKXAOUCO-UHFFFAOYSA-N
XLogP5.39
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one (CID 134794281) is 1-[4-(4-chlorophenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCc2nc(-c3ccccc3)nc(-c3ccc(Cl)cc3)c2C1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one?
The InChIKey is WGWSZOAKXAOUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O/c1-24(2,3)23(29)28-14-13-20-19(15-28)21(16-9-11-18(25)12-10-16)27-22(26-20)17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3.
What are the key properties of 1-[4-(4-chlorophenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one?
1-[4-(4-chlorophenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one has a molecular weight of 405.93 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 134794281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).