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

C21H29ClN4OS — CID 7236869

IUPAC4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
SMILESCCCN(C)c1cc(Cl)nc(SCc2ccc(C(=O)N[C@@H](C)C(C)C)cc2)n1
InChIInChI=1S/C21H29ClN4OS/c1-6-11-26(5)19-12-18(22)24-21(25-19)28-13-16-7-9-17(10-8-16)20(27)23-15(4)14(2)3/h7-10,12,14-15H,6,11,13H2,1-5H3,(H,23,27)/t15-/m0/s1
InChIKeyKLCHXUDJHZHXQF-HNNXBMFYSA-N
MW421.01 g/mol
LogP5.04
Rot. Bonds9

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

4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide (PubChem CID 7236869) has the molecular formula C21H29ClN4OS and a molecular weight of 421.01 g/mol. Its IUPAC name is 4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
PubChem CID7236869
Molecular FormulaC21H29ClN4OS
Molecular Weight421.01 g/mol
Exact Mass420.18
IUPAC Name4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
SMILESCCCN(C)c1cc(Cl)nc(SCc2ccc(C(=O)N[C@@H](C)C(C)C)cc2)n1
InChIInChI=1S/C21H29ClN4OS/c1-6-11-26(5)19-12-18(22)24-21(25-19)28-13-16-7-9-17(10-8-16)20(27)23-15(4)14(2)3/h7-10,12,14-15H,6,11,13H2,1-5H3,(H,23,27)/t15-/m0/s1
InChIKeyKLCHXUDJHZHXQF-HNNXBMFYSA-N
XLogP5.04
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.01
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide
CID 3635080
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
CID 42754498
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
CID 3466791
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide
CID 3292001
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
CID 42754471
4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754391
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
CID 3907363
3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide
CID 42754278
2-[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylacetic acid
CID 42753820
N-(furan-2-ylmethyl)-4-[[4-[methyl(propyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42827443
3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42660464
4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5205668

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
The IUPAC name of 4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide (CID 7236869) is 4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide.
What is the SMILES notation for 4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
The canonical SMILES for 4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide is CCCN(C)c1cc(Cl)nc(SCc2ccc(C(=O)N[C@@H](C)C(C)C)cc2)n1.
What is the InChIKey of 4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
The InChIKey is KLCHXUDJHZHXQF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29ClN4OS/c1-6-11-26(5)19-12-18(22)24-21(25-19)28-13-16-7-9-17(10-8-16)20(27)23-15(4)14(2)3/h7-10,12,14-15H,6,11,13H2,1-5H3,(H,23,27)/t15-/m0/s1.
What are the key properties of 4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide has a molecular weight of 421.01 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 7236869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).