[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone

C17H19ClN4O2 — CID 138022254

IUPAC[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
SMILESCOc1ncc(C(=O)N2CCN(c3cccc(Cl)c3C)CC2)cn1
InChIInChI=1S/C17H19ClN4O2/c1-12-14(18)4-3-5-15(12)21-6-8-22(9-7-21)16(23)13-10-19-17(24-2)20-11-13/h3-5,10-11H,6-9H2,1-2H3
InChIKeyJQQGTSJLFCYIFH-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.41
Rot. Bonds3

About [4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone

[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone (PubChem CID 138022254) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is [4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
PubChem CID138022254
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
SMILESCOc1ncc(C(=O)N2CCN(c3cccc(Cl)c3C)CC2)cn1
InChIInChI=1S/C17H19ClN4O2/c1-12-14(18)4-3-5-15(12)21-6-8-22(9-7-21)16(23)13-10-19-17(24-2)20-11-13/h3-5,10-11H,6-9H2,1-2H3
InChIKeyJQQGTSJLFCYIFH-UHFFFAOYSA-N
XLogP2.41
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 113076731
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113076730
(5,6-dichloro-3-pyridinyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102498
N-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166411849
1-[4-[7-(3-chloro-2-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 142595030
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 113076732
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(2-methoxyethylamino)pyrimidin-5-yl]methanone
CID 109251538
[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 119065113
[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249260
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 17471283
(3,5-dichlorophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 26881725

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone?
The IUPAC name of [4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone (CID 138022254) is [4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone.
What is the SMILES notation for [4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone?
The canonical SMILES for [4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone is COc1ncc(C(=O)N2CCN(c3cccc(Cl)c3C)CC2)cn1.
What is the InChIKey of [4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone?
The InChIKey is JQQGTSJLFCYIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-12-14(18)4-3-5-15(12)21-6-8-22(9-7-21)16(23)13-10-19-17(24-2)20-11-13/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of [4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone?
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone has a molecular weight of 346.82 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone is sourced from PubChem (CID 138022254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).