(6-chloro-2-ethylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone

C21H25ClN4O — CID 155109003

IUPAC(6-chloro-2-ethylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone
SMILESCCc1nc(Cl)cc(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)n1
InChIInChI=1S/C21H25ClN4O/c1-2-20-23-18(13-19(22)24-20)21(27)25-11-8-17(9-12-25)26-10-7-15-5-3-4-6-16(15)14-26/h3-6,13,17H,2,7-12,14H2,1H3
InChIKeyRWZXMXRSYSKBHM-UHFFFAOYSA-N
MW384.91 g/mol
LogP3.36
Rot. Bonds3

About (6-chloro-2-ethylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone

(6-chloro-2-ethylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone (PubChem CID 155109003) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is (6-chloro-2-ethylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-2-ethylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone
PubChem CID155109003
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name(6-chloro-2-ethylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone
SMILESCCc1nc(Cl)cc(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)n1
InChIInChI=1S/C21H25ClN4O/c1-2-20-23-18(13-19(22)24-20)21(27)25-11-8-17(9-12-25)26-10-7-15-5-3-4-6-16(15)14-26/h3-6,13,17H,2,7-12,14H2,1H3
InChIKeyRWZXMXRSYSKBHM-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6-chloro-2-ethylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

(6-chloro-2-cyclopropylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone
CID 155120452
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
(6-bromo-8-methylimidazo[1,2-a]pyridin-2-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;ethane
CID 156793191
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-quinolin-6-ylmethanone
CID 70711968
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone
CID 154736449
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 119066180
1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 155120412
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone
CID 125129968
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 56913865
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone
CID 128709518
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 56910846
2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone
CID 56908568

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-ethylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone?
The IUPAC name of (6-chloro-2-ethylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone (CID 155109003) is (6-chloro-2-ethylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (6-chloro-2-ethylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for (6-chloro-2-ethylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone is CCc1nc(Cl)cc(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)n1.
What is the InChIKey of (6-chloro-2-ethylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone?
The InChIKey is RWZXMXRSYSKBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-2-20-23-18(13-19(22)24-20)21(27)25-11-8-17(9-12-25)26-10-7-15-5-3-4-6-16(15)14-26/h3-6,13,17H,2,7-12,14H2,1H3.
What are the key properties of (6-chloro-2-ethylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone?
(6-chloro-2-ethylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone has a molecular weight of 384.91 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-ethylpyrimidin-4-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 155109003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).