(3S)-1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one

C26H37ClN4O — CID 93122051

IUPAC(3S)-1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCc1nc(C)c(Cc2ccccc2Cl)c(N2CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)n1
InChIInChI=1S/C26H37ClN4O/c1-18(17-26(4,5)6)15-24(32)30-11-13-31(14-12-30)25-22(19(2)28-20(3)29-25)16-21-9-7-8-10-23(21)27/h7-10,18H,11-17H2,1-6H3/t18-/m1/s1
InChIKeyIADLAQIROYLQOD-GOSISDBHSA-N
MW457.06 g/mol
LogP5.45
Rot. Bonds6

About (3S)-1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one

(3S)-1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 93122051) has the molecular formula C26H37ClN4O and a molecular weight of 457.06 g/mol. Its IUPAC name is (3S)-1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
PubChem CID93122051
Molecular FormulaC26H37ClN4O
Molecular Weight457.06 g/mol
Exact Mass456.27
IUPAC Name(3S)-1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCc1nc(C)c(Cc2ccccc2Cl)c(N2CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)n1
InChIInChI=1S/C26H37ClN4O/c1-18(17-26(4,5)6)15-24(32)30-11-13-31(14-12-30)25-22(19(2)28-20(3)29-25)16-21-9-7-8-10-23(21)27/h7-10,18H,11-17H2,1-6H3/t18-/m1/s1
InChIKeyIADLAQIROYLQOD-GOSISDBHSA-N
XLogP5.45
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.06
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 46131267
(3S)-1-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 93122039
(3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 93122048
(3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one
CID 93122049
(3S)-1-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 93122025
1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one
CID 126804842
1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42774981
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 42802580
(2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122033
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 3384769
4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 83283147

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of (3S)-1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one (CID 93122051) is (3S)-1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for (3S)-1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for (3S)-1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one is Cc1nc(C)c(Cc2ccccc2Cl)c(N2CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)n1.
What is the InChIKey of (3S)-1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is IADLAQIROYLQOD-GOSISDBHSA-N. The full InChI is InChI=1S/C26H37ClN4O/c1-18(17-26(4,5)6)15-24(32)30-11-13-31(14-12-30)25-22(19(2)28-20(3)29-25)16-21-9-7-8-10-23(21)27/h7-10,18H,11-17H2,1-6H3/t18-/m1/s1.
What are the key properties of (3S)-1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one?
(3S)-1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 457.06 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 93122051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).