2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

C25H32ClN5O2S — CID 5183459

IUPAC2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(Cl)cc(N3CCN(C(=O)C4CCCCC4)C(C)C3)n2)cc1
InChIInChI=1S/C25H32ClN5O2S/c1-17-8-10-20(11-9-17)27-23(32)16-34-25-28-21(26)14-22(29-25)30-12-13-31(18(2)15-30)24(33)19-6-4-3-5-7-19/h8-11,14,18-19H,3-7,12-13,15-16H2,1-2H3,(H,27,32)
InChIKeyIKSBXCSZMDVZAP-UHFFFAOYSA-N
MW502.08 g/mol
LogP4.79
Rot. Bonds6

About 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 5183459) has the molecular formula C25H32ClN5O2S and a molecular weight of 502.08 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID5183459
Molecular FormulaC25H32ClN5O2S
Molecular Weight502.08 g/mol
Exact Mass501.20
IUPAC Name2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(Cl)cc(N3CCN(C(=O)C4CCCCC4)C(C)C3)n2)cc1
InChIInChI=1S/C25H32ClN5O2S/c1-17-8-10-20(11-9-17)27-23(32)16-34-25-28-21(26)14-22(29-25)30-12-13-31(18(2)15-30)24(33)19-6-4-3-5-7-19/h8-11,14,18-19H,3-7,12-13,15-16H2,1-2H3,(H,27,32)
InChIKeyIKSBXCSZMDVZAP-UHFFFAOYSA-N
XLogP4.79
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.08
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 5037082
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4320323
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
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CID 93101096
N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 3473087
2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 4041481
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CID 3721243
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 4039517
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 42754124
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 3643869
2-[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
CID 7416903
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 42762204

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 5183459) is 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc(Cl)cc(N3CCN(C(=O)C4CCCCC4)C(C)C3)n2)cc1.
What is the InChIKey of 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is IKSBXCSZMDVZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O2S/c1-17-8-10-20(11-9-17)27-23(32)16-34-25-28-21(26)14-22(29-25)30-12-13-31(18(2)15-30)24(33)19-6-4-3-5-7-19/h8-11,14,18-19H,3-7,12-13,15-16H2,1-2H3,(H,27,32).
What are the key properties of 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 502.08 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 5183459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).