1-[(2S)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone

C19H22N4O — CID 95847455

IUPAC1-[(2S)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H]1c1cc(N2CCc3ccccc3C2)nc(C)n1
InChIInChI=1S/C19H22N4O/c1-13-20-17(18-8-10-23(18)14(2)24)11-19(21-13)22-9-7-15-5-3-4-6-16(15)12-22/h3-6,11,18H,7-10,12H2,1-2H3/t18-/m0/s1
InChIKeyVKDMBTJVFYPGGB-SFHVURJKSA-N
MW322.41 g/mol
LogP2.64
Rot. Bonds2

About 1-[(2S)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone

1-[(2S)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone (PubChem CID 95847455) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[(2S)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone
PubChem CID95847455
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name1-[(2S)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H]1c1cc(N2CCc3ccccc3C2)nc(C)n1
InChIInChI=1S/C19H22N4O/c1-13-20-17(18-8-10-23(18)14(2)24)11-19(21-13)22-9-7-15-5-3-4-6-16(15)12-22/h3-6,11,18H,7-10,12H2,1-2H3/t18-/m0/s1
InChIKeyVKDMBTJVFYPGGB-SFHVURJKSA-N
XLogP2.64
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-methyl-6-thiomorpholin-4-ylpyrimidin-4-yl)azetidin-1-yl]ethanone
CID 110271802
2-(6-chloro-2-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 62483560
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109369244
2-[6-(2-fluorophenyl)-2-methylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 4550940
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109371649
N-tert-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
CID 112873827
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylpyrimidin-4-amine
CID 80767695
N-(2-bromophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
CID 112873893
(4-fluorophenyl)-[(2R)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone
CID 95847414
(4-fluorophenyl)-[(2S)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone
CID 95847413
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,5-dimethylphenyl)-2-methylpyrimidin-4-amine
CID 112873848
2-[2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112873821

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone (CID 95847455) is 1-[(2S)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone is CC(=O)N1CC[C@H]1c1cc(N2CCc3ccccc3C2)nc(C)n1.
What is the InChIKey of 1-[(2S)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone?
The InChIKey is VKDMBTJVFYPGGB-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22N4O/c1-13-20-17(18-8-10-23(18)14(2)24)11-19(21-13)22-9-7-15-5-3-4-6-16(15)12-22/h3-6,11,18H,7-10,12H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone?
1-[(2S)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone has a molecular weight of 322.41 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 95847455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).