6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

C21H25ClN4O — CID 170148388

IUPAC6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3nc(NC4CCCCC4)ncc3Cl)cc21
InChIInChI=1S/C21H25ClN4O/c1-21(2)12-24-19(27)15-9-8-13(10-16(15)21)18-17(22)11-23-20(26-18)25-14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyUWNFYQCRSAVGGX-UHFFFAOYSA-N
MW384.91 g/mol
LogP4.56
Rot. Bonds3

About 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (PubChem CID 170148388) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
PubChem CID170148388
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3nc(NC4CCCCC4)ncc3Cl)cc21
InChIInChI=1S/C21H25ClN4O/c1-21(2)12-24-19(27)15-9-8-13(10-16(15)21)18-17(22)11-23-20(26-18)25-14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyUWNFYQCRSAVGGX-UHFFFAOYSA-N
XLogP4.56
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one with MolForge

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Related Compounds

6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169081027
6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 168772886
4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169080970
6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 168773499
N-[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)-5-methylpyrimidin-2-yl]-N-methylnitrous amide
CID 170148362
6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170542191
5-chloro-4-(3-phenylphenyl)-N-piperidin-4-ylpyrimidin-2-amine
CID 172591502
7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 164804616
N-[4-[[5-chloro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 172590903
5-chloro-N-(1-methylpiperidin-4-yl)-4-(3-phenylphenyl)pyrimidin-2-amine
CID 172591042
6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169080960
6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169081024

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (CID 170148388) is 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is CC1(C)CNC(=O)c2ccc(-c3nc(NC4CCCCC4)ncc3Cl)cc21.
What is the InChIKey of 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The InChIKey is UWNFYQCRSAVGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-21(2)12-24-19(27)15-9-8-13(10-16(15)21)18-17(22)11-23-20(26-18)25-14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,24,27)(H,23,25,26).
What are the key properties of 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one has a molecular weight of 384.91 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 170148388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).