3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide

C22H27ClN4O2S — CID 3969780

IUPAC3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide
SMILESO=C(NC1CCCCC1)c1cccc(CSc2nc(Cl)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C22H27ClN4O2S/c23-19-14-20(27-9-11-29-12-10-27)26-22(25-19)30-15-16-5-4-6-17(13-16)21(28)24-18-7-2-1-3-8-18/h4-6,13-14,18H,1-3,7-12,15H2,(H,24,28)
InChIKeyBRJTUUNJAMULNI-UHFFFAOYSA-N
MW447.00 g/mol
LogP4.32
Rot. Bonds6

About 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide

3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide (PubChem CID 3969780) has the molecular formula C22H27ClN4O2S and a molecular weight of 447.00 g/mol. Its IUPAC name is 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide.

Molecular Properties

Compound Name3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide
PubChem CID3969780
Molecular FormulaC22H27ClN4O2S
Molecular Weight447.00 g/mol
Exact Mass446.15
IUPAC Name3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide
SMILESO=C(NC1CCCCC1)c1cccc(CSc2nc(Cl)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C22H27ClN4O2S/c23-19-14-20(27-9-11-29-12-10-27)26-22(25-19)30-15-16-5-4-6-17(13-16)21(28)24-18-7-2-1-3-8-18/h4-6,13-14,18H,1-3,7-12,15H2,(H,24,28)
InChIKeyBRJTUUNJAMULNI-UHFFFAOYSA-N
XLogP4.32
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-3-[(4-morpholin-4-yl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 42824789
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42754190
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 4519655
3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide
CID 42754278
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3623060
3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 3950620
3-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(cyclopropylmethyl)benzamide
CID 42832534
N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 3465247
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 3880542
4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 42754337
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
CID 5136889
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 42766259

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide?
The IUPAC name of 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide (CID 3969780) is 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide.
What is the SMILES notation for 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide?
The canonical SMILES for 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide is O=C(NC1CCCCC1)c1cccc(CSc2nc(Cl)cc(N3CCOCC3)n2)c1.
What is the InChIKey of 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide?
The InChIKey is BRJTUUNJAMULNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2S/c23-19-14-20(27-9-11-29-12-10-27)26-22(25-19)30-15-16-5-4-6-17(13-16)21(28)24-18-7-2-1-3-8-18/h4-6,13-14,18H,1-3,7-12,15H2,(H,24,28).
What are the key properties of 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide?
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide has a molecular weight of 447.00 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide is sourced from PubChem (CID 3969780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).