(2-tert-butyl-4-pyrimidin-2-ylpiperazin-1-yl)-[4-(3-chlorophenyl)phenyl]methanone

C25H27ClN4O — CID 118708995

IUPAC(2-tert-butyl-4-pyrimidin-2-ylpiperazin-1-yl)-[4-(3-chlorophenyl)phenyl]methanone
SMILESCC(C)(C)C1CN(c2ncccn2)CCN1C(=O)c1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H27ClN4O/c1-25(2,3)22-17-29(24-27-12-5-13-28-24)14-15-30(22)23(31)19-10-8-18(9-11-19)20-6-4-7-21(26)16-20/h4-13,16,22H,14-15,17H2,1-3H3
InChIKeySCGSAVDDUIZHRX-UHFFFAOYSA-N
MW434.97 g/mol
LogP5.17
Rot. Bonds3

About (2-tert-butyl-4-pyrimidin-2-ylpiperazin-1-yl)-[4-(3-chlorophenyl)phenyl]methanone

(2-tert-butyl-4-pyrimidin-2-ylpiperazin-1-yl)-[4-(3-chlorophenyl)phenyl]methanone (PubChem CID 118708995) has the molecular formula C25H27ClN4O and a molecular weight of 434.97 g/mol. Its IUPAC name is (2-tert-butyl-4-pyrimidin-2-ylpiperazin-1-yl)-[4-(3-chlorophenyl)phenyl]methanone.

Molecular Properties

Compound Name(2-tert-butyl-4-pyrimidin-2-ylpiperazin-1-yl)-[4-(3-chlorophenyl)phenyl]methanone
PubChem CID118708995
Molecular FormulaC25H27ClN4O
Molecular Weight434.97 g/mol
Exact Mass434.19
IUPAC Name(2-tert-butyl-4-pyrimidin-2-ylpiperazin-1-yl)-[4-(3-chlorophenyl)phenyl]methanone
SMILESCC(C)(C)C1CN(c2ncccn2)CCN1C(=O)c1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H27ClN4O/c1-25(2,3)22-17-29(24-27-12-5-13-28-24)14-15-30(22)23(31)19-10-8-18(9-11-19)20-6-4-7-21(26)16-20/h4-13,16,22H,14-15,17H2,1-3H3
InChIKeySCGSAVDDUIZHRX-UHFFFAOYSA-N
XLogP5.17
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-chlorophenyl)phenyl]-(2,6-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 118708997
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950720
[3-[4-(3-chlorophenyl)phenyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanol
CID 68902868
[4-(3-chlorophenyl)phenyl]-[3-(triazol-1-yl)azetidin-1-yl]methanone
CID 91625226
1-(4-phenylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 15950997
[5-(3-chlorophenyl)-2-(1-pyrimidin-2-ylpiperidine-4-carbonyl)phenyl] acetate
CID 68700574
N-[4-[2-[5-(3-chlorophenyl)-2-pyridinyl]morpholine-4-carbonyl]phenyl]acetamide
CID 127252304
(2R)-1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 95555168
[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 57389219
(R)-[4-(3-chlorophenyl)-2-methoxyphenyl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanol
CID 24900030
2-tert-butyl-4-(7-hydroxyquinolin-4-yl)piperazine-1-carboxylic acid
CID 175817762
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone
CID 97402600

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-pyrimidin-2-ylpiperazin-1-yl)-[4-(3-chlorophenyl)phenyl]methanone?
The IUPAC name of (2-tert-butyl-4-pyrimidin-2-ylpiperazin-1-yl)-[4-(3-chlorophenyl)phenyl]methanone (CID 118708995) is (2-tert-butyl-4-pyrimidin-2-ylpiperazin-1-yl)-[4-(3-chlorophenyl)phenyl]methanone.
What is the SMILES notation for (2-tert-butyl-4-pyrimidin-2-ylpiperazin-1-yl)-[4-(3-chlorophenyl)phenyl]methanone?
The canonical SMILES for (2-tert-butyl-4-pyrimidin-2-ylpiperazin-1-yl)-[4-(3-chlorophenyl)phenyl]methanone is CC(C)(C)C1CN(c2ncccn2)CCN1C(=O)c1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of (2-tert-butyl-4-pyrimidin-2-ylpiperazin-1-yl)-[4-(3-chlorophenyl)phenyl]methanone?
The InChIKey is SCGSAVDDUIZHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O/c1-25(2,3)22-17-29(24-27-12-5-13-28-24)14-15-30(22)23(31)19-10-8-18(9-11-19)20-6-4-7-21(26)16-20/h4-13,16,22H,14-15,17H2,1-3H3.
What are the key properties of (2-tert-butyl-4-pyrimidin-2-ylpiperazin-1-yl)-[4-(3-chlorophenyl)phenyl]methanone?
(2-tert-butyl-4-pyrimidin-2-ylpiperazin-1-yl)-[4-(3-chlorophenyl)phenyl]methanone has a molecular weight of 434.97 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-pyrimidin-2-ylpiperazin-1-yl)-[4-(3-chlorophenyl)phenyl]methanone is sourced from PubChem (CID 118708995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).