(2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one

C30H37FN4O — CID 93122429

IUPAC(2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one
SMILESCCCC[C@H](CC)C(=O)N1CCN(c2nc(-c3cccc(F)c3)nc(C)c2Cc2ccccc2)CC1
InChIInChI=1S/C30H37FN4O/c1-4-6-13-24(5-2)30(36)35-18-16-34(17-19-35)29-27(20-23-11-8-7-9-12-23)22(3)32-28(33-29)25-14-10-15-26(31)21-25/h7-12,14-15,21,24H,4-6,13,16-20H2,1-3H3/t24-/m0/s1
InChIKeyIWYUDZUVPPDCLI-DEOSSOPVSA-N
MW488.65 g/mol
LogP6.05
Rot. Bonds9

About (2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one

(2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one (PubChem CID 93122429) has the molecular formula C30H37FN4O and a molecular weight of 488.65 g/mol. Its IUPAC name is (2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one
PubChem CID93122429
Molecular FormulaC30H37FN4O
Molecular Weight488.65 g/mol
Exact Mass488.30
IUPAC Name(2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one
SMILESCCCC[C@H](CC)C(=O)N1CCN(c2nc(-c3cccc(F)c3)nc(C)c2Cc2ccccc2)CC1
InChIInChI=1S/C30H37FN4O/c1-4-6-13-24(5-2)30(36)35-18-16-34(17-19-35)29-27(20-23-11-8-7-9-12-23)22(3)32-28(33-29)25-14-10-15-26(31)21-25/h7-12,14-15,21,24H,4-6,13,16-20H2,1-3H3/t24-/m0/s1
InChIKeyIWYUDZUVPPDCLI-DEOSSOPVSA-N
XLogP6.05
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(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-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122424
1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one
CID 46131495
(2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 93113752
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 46131663
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 3452300
(2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one
CID 92770846
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-cyclopropylmethanone
CID 5181766
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-ethylhexan-1-one
CID 5019050
2,2-dichloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 1027354
(4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 3384471
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 3646655

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one?
The IUPAC name of (2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one (CID 93122429) is (2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one.
What is the SMILES notation for (2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one?
The canonical SMILES for (2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one is CCCC[C@H](CC)C(=O)N1CCN(c2nc(-c3cccc(F)c3)nc(C)c2Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one?
The InChIKey is IWYUDZUVPPDCLI-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H37FN4O/c1-4-6-13-24(5-2)30(36)35-18-16-34(17-19-35)29-27(20-23-11-8-7-9-12-23)22(3)32-28(33-29)25-14-10-15-26(31)21-25/h7-12,14-15,21,24H,4-6,13,16-20H2,1-3H3/t24-/m0/s1.
What are the key properties of (2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one?
(2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one has a molecular weight of 488.65 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one is sourced from PubChem (CID 93122429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).