[4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone

C27H29Cl2FN4O — CID 83286531

IUPAC[4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone
SMILESCCC(C)c1nc(C)c(Cc2c(F)cccc2Cl)c(N2CCN(C(=O)c3ccccc3Cl)CC2)n1
InChIInChI=1S/C27H29Cl2FN4O/c1-4-17(2)25-31-18(3)20(16-21-23(29)10-7-11-24(21)30)26(32-25)33-12-14-34(15-13-33)27(35)19-8-5-6-9-22(19)28/h5-11,17H,4,12-16H2,1-3H3
InChIKeyGYKJTPCZAHCNKV-UHFFFAOYSA-N
MW515.46 g/mol
LogP6.30
Rot. Bonds6

About [4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone

[4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone (PubChem CID 83286531) has the molecular formula C27H29Cl2FN4O and a molecular weight of 515.46 g/mol. Its IUPAC name is [4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone
PubChem CID83286531
Molecular FormulaC27H29Cl2FN4O
Molecular Weight515.46 g/mol
Exact Mass514.17
IUPAC Name[4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone
SMILESCCC(C)c1nc(C)c(Cc2c(F)cccc2Cl)c(N2CCN(C(=O)c3ccccc3Cl)CC2)n1
InChIInChI=1S/C27H29Cl2FN4O/c1-4-17(2)25-31-18(3)20(16-21-23(29)10-7-11-24(21)30)26(32-25)33-12-14-34(15-13-33)27(35)19-8-5-6-9-22(19)28/h5-11,17H,4,12-16H2,1-3H3
InChIKeyGYKJTPCZAHCNKV-UHFFFAOYSA-N
XLogP6.30
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 83286351
4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 83286372
(2-chlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027357
(2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287131
[4-[2-butan-2-yl-6-methyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-cyclobutylmethanone
CID 83280990
(2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287117
1-[4-[2-butan-2-yl-6-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 83279806
[4-[5-[(2S)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 93122717
4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 83283147
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 3452300
(2-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 1029933
[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 4108578

Frequently Asked Questions

What is the IUPAC name of [4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone?
The IUPAC name of [4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone (CID 83286531) is [4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone is CCC(C)c1nc(C)c(Cc2c(F)cccc2Cl)c(N2CCN(C(=O)c3ccccc3Cl)CC2)n1.
What is the InChIKey of [4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone?
The InChIKey is GYKJTPCZAHCNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2FN4O/c1-4-17(2)25-31-18(3)20(16-21-23(29)10-7-11-24(21)30)26(32-25)33-12-14-34(15-13-33)27(35)19-8-5-6-9-22(19)28/h5-11,17H,4,12-16H2,1-3H3.
What are the key properties of [4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone?
[4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone has a molecular weight of 515.46 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 83286531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).