[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone

C29H27FN4O — CID 3452300

IUPAC[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
SMILESCc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3ccccc3F)CC2)c1Cc1ccccc1
InChIInChI=1S/C29H27FN4O/c1-21-25(20-22-10-4-2-5-11-22)28(32-27(31-21)23-12-6-3-7-13-23)33-16-18-34(19-17-33)29(35)24-14-8-9-15-26(24)30/h2-15H,16-20H2,1H3
InChIKeySLBZNODAXAEUQN-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.14
Rot. Bonds5

About [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone

[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 3452300) has the molecular formula C29H27FN4O and a molecular weight of 466.56 g/mol. Its IUPAC name is [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
PubChem CID3452300
Molecular FormulaC29H27FN4O
Molecular Weight466.56 g/mol
Exact Mass466.22
IUPAC Name[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
SMILESCc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3ccccc3F)CC2)c1Cc1ccccc1
InChIInChI=1S/C29H27FN4O/c1-21-25(20-22-10-4-2-5-11-22)28(32-27(31-21)23-12-6-3-7-13-23)33-16-18-34(19-17-33)29(35)24-14-8-9-15-26(24)30/h2-15H,16-20H2,1H3
InChIKeySLBZNODAXAEUQN-UHFFFAOYSA-N
XLogP5.14
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-cyclopropylmethanone
CID 5181766
4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42775146
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 42802580
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
(E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42665262
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 46131663
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 3546930
[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 4108578
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 4232626
(2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122418
(2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one
CID 93122429

Frequently Asked Questions

What is the IUPAC name of [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone (CID 3452300) is [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone is Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3ccccc3F)CC2)c1Cc1ccccc1.
What is the InChIKey of [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is SLBZNODAXAEUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O/c1-21-25(20-22-10-4-2-5-11-22)28(32-27(31-21)23-12-6-3-7-13-23)33-16-18-34(19-17-33)29(35)24-14-8-9-15-26(24)30/h2-15H,16-20H2,1H3.
What are the key properties of [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone?
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 466.56 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 3452300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).