(E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one

C31H29ClN4O — CID 42665262

IUPAC(E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1nc(-c2ccccc2)nc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C31H29ClN4O/c1-23-28(22-25-12-15-27(32)16-13-25)31(34-30(33-23)26-10-6-3-7-11-26)36-20-18-35(19-21-36)29(37)17-14-24-8-4-2-5-9-24/h2-17H,18-22H2,1H3/b17-14+
InChIKeyCHNAGJSLZDOYIL-SAPNQHFASA-N
MW509.05 g/mol
LogP6.06
Rot. Bonds6

About (E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 42665262) has the molecular formula C31H29ClN4O and a molecular weight of 509.05 g/mol. Its IUPAC name is (E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID42665262
Molecular FormulaC31H29ClN4O
Molecular Weight509.05 g/mol
Exact Mass508.20
IUPAC Name(E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1nc(-c2ccccc2)nc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C31H29ClN4O/c1-23-28(22-25-12-15-27(32)16-13-25)31(34-30(33-23)26-10-6-3-7-11-26)36-20-18-35(19-21-36)29(37)17-14-24-8-4-2-5-9-24/h2-17H,18-22H2,1H3/b17-14+
InChIKeyCHNAGJSLZDOYIL-SAPNQHFASA-N
XLogP6.06
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
CID 4204225
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 42802580
4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42775146
(2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol
CID 93226093
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 46131663
1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane
CID 42774947
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-cyclopropylmethanone
CID 5181766
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 3452300
1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-piperidin-1-ylpropan-2-ol
CID 46029580
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
(E)-3-(4-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 56537399
(E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 1029547

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 42665262) is (E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one is Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c1Cc1ccc(Cl)cc1.
What is the InChIKey of (E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is CHNAGJSLZDOYIL-SAPNQHFASA-N. The full InChI is InChI=1S/C31H29ClN4O/c1-23-28(22-25-12-15-27(32)16-13-25)31(34-30(33-23)26-10-6-3-7-11-26)36-20-18-35(19-21-36)29(37)17-14-24-8-4-2-5-9-24/h2-17H,18-22H2,1H3/b17-14+.
What are the key properties of (E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 509.05 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 42665262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).