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

C31H33ClN4OS — CID 3466791

IUPAC4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
SMILESCCCN(C)c1cc(Cl)nc(SCc2ccc(C(=O)NCCC(c3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C31H33ClN4OS/c1-3-20-36(2)29-21-28(32)34-31(35-29)38-22-23-14-16-26(17-15-23)30(37)33-19-18-27(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,21,27H,3,18-20,22H2,1-2H3,(H,33,37)
InChIKeyOCDYZAXUBMGSLH-UHFFFAOYSA-N
MW545.15 g/mol
LogP7.22
Rot. Bonds12

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

4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide (PubChem CID 3466791) has the molecular formula C31H33ClN4OS and a molecular weight of 545.15 g/mol. Its IUPAC name is 4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide.

Molecular Properties

Compound Name4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
PubChem CID3466791
Molecular FormulaC31H33ClN4OS
Molecular Weight545.15 g/mol
Exact Mass544.21
IUPAC Name4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
SMILESCCCN(C)c1cc(Cl)nc(SCc2ccc(C(=O)NCCC(c3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C31H33ClN4OS/c1-3-20-36(2)29-21-28(32)34-31(35-29)38-22-23-14-16-26(17-15-23)30(37)33-19-18-27(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,21,27H,3,18-20,22H2,1-2H3,(H,33,37)
InChIKeyOCDYZAXUBMGSLH-UHFFFAOYSA-N
XLogP7.22
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.15
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(2S)-3-methylbutan-2-yl]benzamide
CID 7236869
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 42660484
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
CID 42754471
4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5205668
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 3519807
3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide
CID 42754278
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
4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
CID 3678515
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42754446
3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42660464

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide?
The IUPAC name of 4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide (CID 3466791) is 4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide.
What is the SMILES notation for 4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide?
The canonical SMILES for 4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide is CCCN(C)c1cc(Cl)nc(SCc2ccc(C(=O)NCCC(c3ccccc3)c3ccccc3)cc2)n1.
What is the InChIKey of 4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide?
The InChIKey is OCDYZAXUBMGSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4OS/c1-3-20-36(2)29-21-28(32)34-31(35-29)38-22-23-14-16-26(17-15-23)30(37)33-19-18-27(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,21,27H,3,18-20,22H2,1-2H3,(H,33,37).
What are the key properties of 4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide?
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide has a molecular weight of 545.15 g/mol, XLogP of 7.22, 12 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-(3,3-diphenylpropyl)benzamide is sourced from PubChem (CID 3466791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).