3-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

C21H27ClN4O — CID 42778639

IUPAC3-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1nc(-c2ccccc2)nc(N2CCN(C(=O)CCCl)CC2)c1C(C)C
InChIInChI=1S/C21H27ClN4O/c1-15(2)19-16(3)23-20(17-7-5-4-6-8-17)24-21(19)26-13-11-25(12-14-26)18(27)9-10-22/h4-8,15H,9-14H2,1-3H3
InChIKeyXTVOIKYQQIAIHS-UHFFFAOYSA-N
MW386.93 g/mol
LogP3.85
Rot. Bonds5

About 3-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

3-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 42778639) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is 3-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID42778639
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name3-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1nc(-c2ccccc2)nc(N2CCN(C(=O)CCCl)CC2)c1C(C)C
InChIInChI=1S/C21H27ClN4O/c1-15(2)19-16(3)23-20(17-7-5-4-6-8-17)24-21(19)26-13-11-25(12-14-26)18(27)9-10-22/h4-8,15H,9-14H2,1-3H3
InChIKeyXTVOIKYQQIAIHS-UHFFFAOYSA-N
XLogP3.85
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 3308843
1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 4559805
1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one
CID 3518480
1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-phenylmethoxyethanone
CID 4104537
cyclopropyl-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 3630991
[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 4095637
4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 3247736
(4-methoxyphenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 5061133
N-(2,6-dimethylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 3556625
4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 3703846
(3-bromophenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 1030311
N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide
CID 5169182

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 42778639) is 3-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)CCCl)CC2)c1C(C)C.
What is the InChIKey of 3-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is XTVOIKYQQIAIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-15(2)19-16(3)23-20(17-7-5-4-6-8-17)24-21(19)26-13-11-25(12-14-26)18(27)9-10-22/h4-8,15H,9-14H2,1-3H3.
What are the key properties of 3-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
3-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 386.93 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 42778639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).