3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide

C22H29ClN4OS — CID 42754278

IUPAC3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide
SMILESCCCN(C)c1cc(Cl)nc(SCc2cccc(C(=O)NC3CCCCC3)c2)n1
InChIInChI=1S/C22H29ClN4OS/c1-3-12-27(2)20-14-19(23)25-22(26-20)29-15-16-8-7-9-17(13-16)21(28)24-18-10-5-4-6-11-18/h7-9,13-14,18H,3-6,10-12,15H2,1-2H3,(H,24,28)
InChIKeyLRKPHEFMVXXENY-UHFFFAOYSA-N
MW433.02 g/mol
LogP5.33
Rot. Bonds8

About 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide

3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide (PubChem CID 42754278) has the molecular formula C22H29ClN4OS and a molecular weight of 433.02 g/mol. Its IUPAC name is 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide.

Molecular Properties

Compound Name3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide
PubChem CID42754278
Molecular FormulaC22H29ClN4OS
Molecular Weight433.02 g/mol
Exact Mass432.18
IUPAC Name3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide
SMILESCCCN(C)c1cc(Cl)nc(SCc2cccc(C(=O)NC3CCCCC3)c2)n1
InChIInChI=1S/C22H29ClN4OS/c1-3-12-27(2)20-14-19(23)25-22(26-20)29-15-16-8-7-9-17(13-16)21(28)24-18-10-5-4-6-11-18/h7-9,13-14,18H,3-6,10-12,15H2,1-2H3,(H,24,28)
InChIKeyLRKPHEFMVXXENY-UHFFFAOYSA-N
XLogP5.33
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.02
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide
CID 3969780
3-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 5033147
3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide
CID 42824848
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
CID 3466791
N-(cyclopropylmethyl)-3-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824859
N-[2-(dimethylamino)ethyl]-3-[[4-[methyl(propyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824213
N-ethyl-3-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 46143779
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7236869
[3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42660444
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate
CID 7144727
3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 83281747
3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3931248

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide?
The IUPAC name of 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide (CID 42754278) is 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide.
What is the SMILES notation for 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide?
The canonical SMILES for 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide is CCCN(C)c1cc(Cl)nc(SCc2cccc(C(=O)NC3CCCCC3)c2)n1.
What is the InChIKey of 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide?
The InChIKey is LRKPHEFMVXXENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4OS/c1-3-12-27(2)20-14-19(23)25-22(26-20)29-15-16-8-7-9-17(13-16)21(28)24-18-10-5-4-6-11-18/h7-9,13-14,18H,3-6,10-12,15H2,1-2H3,(H,24,28).
What are the key properties of 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide?
3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide has a molecular weight of 433.02 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide is sourced from PubChem (CID 42754278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).