4-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenyl-6-(propan-2-ylsulfanylmethyl)pyrimidine

C24H27ClN4S — CID 3768931

IUPAC4-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenyl-6-(propan-2-ylsulfanylmethyl)pyrimidine
SMILESCC(C)SCc1cc(N2CCN(c3cccc(Cl)c3)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C24H27ClN4S/c1-18(2)30-17-21-16-23(27-24(26-21)19-7-4-3-5-8-19)29-13-11-28(12-14-29)22-10-6-9-20(25)15-22/h3-10,15-16,18H,11-14,17H2,1-2H3
InChIKeyTTYAPODURNKYRV-UHFFFAOYSA-N
MW439.03 g/mol
LogP5.77
Rot. Bonds6

About 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenyl-6-(propan-2-ylsulfanylmethyl)pyrimidine

4-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenyl-6-(propan-2-ylsulfanylmethyl)pyrimidine (PubChem CID 3768931) has the molecular formula C24H27ClN4S and a molecular weight of 439.03 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenyl-6-(propan-2-ylsulfanylmethyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenyl-6-(propan-2-ylsulfanylmethyl)pyrimidine
PubChem CID3768931
Molecular FormulaC24H27ClN4S
Molecular Weight439.03 g/mol
Exact Mass438.16
IUPAC Name4-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenyl-6-(propan-2-ylsulfanylmethyl)pyrimidine
SMILESCC(C)SCc1cc(N2CCN(c3cccc(Cl)c3)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C24H27ClN4S/c1-18(2)30-17-21-16-23(27-24(26-21)19-7-4-3-5-8-19)29-13-11-28(12-14-29)22-10-6-9-20(25)15-22/h3-10,15-16,18H,11-14,17H2,1-2H3
InChIKeyTTYAPODURNKYRV-UHFFFAOYSA-N
XLogP5.77
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.03
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-phenyl-6-(4-phenylpiperazin-1-yl)pyrimidine
CID 2218329
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
CID 112724317
2-(3-chlorophenyl)-4-piperazin-1-yl-6-propylpyrimidine
CID 56766929
4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine
CID 1476707
1-[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-3-carboxylic acid
CID 56767537
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-2-amine
CID 112898366
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 112890706
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methyl-N-(3-methylbutyl)pyrimidin-2-amine
CID 112923605
1-(6-bromo-2-pyridinyl)-4-(3-chlorophenyl)piperazine
CID 63960873
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpropan-1-amine
CID 55069987
4-[6-(4-formylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881060
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenyl-6-(propan-2-ylsulfanylmethyl)pyrimidine?
The IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenyl-6-(propan-2-ylsulfanylmethyl)pyrimidine (CID 3768931) is 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenyl-6-(propan-2-ylsulfanylmethyl)pyrimidine.
What is the SMILES notation for 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenyl-6-(propan-2-ylsulfanylmethyl)pyrimidine?
The canonical SMILES for 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenyl-6-(propan-2-ylsulfanylmethyl)pyrimidine is CC(C)SCc1cc(N2CCN(c3cccc(Cl)c3)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenyl-6-(propan-2-ylsulfanylmethyl)pyrimidine?
The InChIKey is TTYAPODURNKYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4S/c1-18(2)30-17-21-16-23(27-24(26-21)19-7-4-3-5-8-19)29-13-11-28(12-14-29)22-10-6-9-20(25)15-22/h3-10,15-16,18H,11-14,17H2,1-2H3.
What are the key properties of 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenyl-6-(propan-2-ylsulfanylmethyl)pyrimidine?
4-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenyl-6-(propan-2-ylsulfanylmethyl)pyrimidine has a molecular weight of 439.03 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenyl-6-(propan-2-ylsulfanylmethyl)pyrimidine is sourced from PubChem (CID 3768931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).