(2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone

C28H33ClN4O — CID 83287117

IUPAC(2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCc1nc(C(C)C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1cccc(C)c1
InChIInChI=1S/C28H33ClN4O/c1-5-25-23(18-21-10-8-9-20(4)17-21)27(31-26(30-25)19(2)3)32-13-15-33(16-14-32)28(34)22-11-6-7-12-24(22)29/h6-12,17,19H,5,13-16,18H2,1-4H3
InChIKeyFODBPBDNJHNJNO-UHFFFAOYSA-N
MW477.05 g/mol
LogP5.68
Rot. Bonds6

About (2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone

(2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 83287117) has the molecular formula C28H33ClN4O and a molecular weight of 477.05 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID83287117
Molecular FormulaC28H33ClN4O
Molecular Weight477.05 g/mol
Exact Mass476.23
IUPAC Name(2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCc1nc(C(C)C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1cccc(C)c1
InChIInChI=1S/C28H33ClN4O/c1-5-25-23(18-21-10-8-9-20(4)17-21)27(31-26(30-25)19(2)3)32-13-15-33(16-14-32)28(34)22-11-6-7-12-24(22)29/h6-12,17,19H,5,13-16,18H2,1-4H3
InChIKeyFODBPBDNJHNJNO-UHFFFAOYSA-N
XLogP5.68
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.05
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 83287115
1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
CID 83287112
(2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287131
(2-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 1029933
(2-chlorophenyl)-[4-[6-ethyl-2-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83282911
[4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone
CID 83286531
(2-chlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027357
(2S)-1-[4-[6-ethyl-2-methyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 93226329
2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-5-[(3-chlorophenyl)methyl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile
CID 42811079
1-[4-[6-ethyl-2-methyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol
CID 42844428
[4-[2-butan-2-yl-6-methyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-cyclobutylmethanone
CID 83280990
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone
CID 1027496

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone (CID 83287117) is (2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone is CCc1nc(C(C)C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1cccc(C)c1.
What is the InChIKey of (2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is FODBPBDNJHNJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O/c1-5-25-23(18-21-10-8-9-20(4)17-21)27(31-26(30-25)19(2)3)32-13-15-33(16-14-32)28(34)22-11-6-7-12-24(22)29/h6-12,17,19H,5,13-16,18H2,1-4H3.
What are the key properties of (2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone?
(2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 477.05 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 83287117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).