2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone

C23H29Cl2N5OS — CID 4647650

IUPAC2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
SMILESCN(c1cc(Cl)nc(SCC(=O)N2CCN(c3ccccc3Cl)CC2)n1)C1CCCCC1
InChIInChI=1S/C23H29Cl2N5OS/c1-28(17-7-3-2-4-8-17)21-15-20(25)26-23(27-21)32-16-22(31)30-13-11-29(12-14-30)19-10-6-5-9-18(19)24/h5-6,9-10,15,17H,2-4,7-8,11-14,16H2,1H3
InChIKeyGGJAUNHHTSIZCU-UHFFFAOYSA-N
MW494.49 g/mol
LogP4.99
Rot. Bonds6

About 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone

2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone (PubChem CID 4647650) has the molecular formula C23H29Cl2N5OS and a molecular weight of 494.49 g/mol. Its IUPAC name is 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
PubChem CID4647650
Molecular FormulaC23H29Cl2N5OS
Molecular Weight494.49 g/mol
Exact Mass493.15
IUPAC Name2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
SMILESCN(c1cc(Cl)nc(SCC(=O)N2CCN(c3ccccc3Cl)CC2)n1)C1CCCCC1
InChIInChI=1S/C23H29Cl2N5OS/c1-28(17-7-3-2-4-8-17)21-15-20(25)26-23(27-21)32-16-22(31)30-13-11-29(12-14-30)19-10-6-5-9-18(19)24/h5-6,9-10,15,17H,2-4,7-8,11-14,16H2,1H3
InChIKeyGGJAUNHHTSIZCU-UHFFFAOYSA-N
XLogP4.99
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 3880119
2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 42753991
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 42764007
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 3571268
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 42753919
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 42753920
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 42764015
2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 42764719
1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone
CID 42754050
[3-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42766251
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 4543620
2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 3515934

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone (CID 4647650) is 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone is CN(c1cc(Cl)nc(SCC(=O)N2CCN(c3ccccc3Cl)CC2)n1)C1CCCCC1.
What is the InChIKey of 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone?
The InChIKey is GGJAUNHHTSIZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N5OS/c1-28(17-7-3-2-4-8-17)21-15-20(25)26-23(27-21)32-16-22(31)30-13-11-29(12-14-30)19-10-6-5-9-18(19)24/h5-6,9-10,15,17H,2-4,7-8,11-14,16H2,1H3.
What are the key properties of 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone?
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 494.49 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4647650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).