(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

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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).