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

C21H26ClN3O — CID 134793858

IUPAC1-[4-(4-chlorophenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CN(C(=O)C(C)(C)C)CC2
InChIInChI=1S/C21H26ClN3O/c1-13(2)19-23-17-10-11-25(20(26)21(3,4)5)12-16(17)18(24-19)14-6-8-15(22)9-7-14/h6-9,13H,10-12H2,1-5H3
InChIKeyFKCZVTSKHHLRFI-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.85
Rot. Bonds2

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

1-[4-(4-chlorophenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one (PubChem CID 134793858) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one
PubChem CID134793858
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name1-[4-(4-chlorophenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CN(C(=O)C(C)(C)C)CC2
InChIInChI=1S/C21H26ClN3O/c1-13(2)19-23-17-10-11-25(20(26)21(3,4)5)12-16(17)18(24-19)14-6-8-15(22)9-7-14/h6-9,13H,10-12H2,1-5H3
InChIKeyFKCZVTSKHHLRFI-UHFFFAOYSA-N
XLogP4.85
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.85
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-propan-2-yl-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-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one (CID 134793858) is 1-[4-(4-chlorophenyl)-2-propan-2-yl-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-propan-2-yl-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-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one is CC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CN(C(=O)C(C)(C)C)CC2.
What is the InChIKey of 1-[4-(4-chlorophenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one?
The InChIKey is FKCZVTSKHHLRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-13(2)19-23-17-10-11-25(20(26)21(3,4)5)12-16(17)18(24-19)14-6-8-15(22)9-7-14/h6-9,13H,10-12H2,1-5H3.
What are the key properties of 1-[4-(4-chlorophenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one?
1-[4-(4-chlorophenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one has a molecular weight of 371.91 g/mol, XLogP of 4.85, 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-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 134793858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).