3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide

C27H24ClFN4OS — CID 42660432

IUPAC3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCN(Cc1ccccc1)c1cc(Cl)nc(SCc2cccc(C(=O)NCc3ccc(F)cc3)c2)n1
InChIInChI=1S/C27H24ClFN4OS/c1-33(17-20-6-3-2-4-7-20)25-15-24(28)31-27(32-25)35-18-21-8-5-9-22(14-21)26(34)30-16-19-10-12-23(29)13-11-19/h2-15H,16-18H2,1H3,(H,30,34)
InChIKeyQDBNQKQRGWJTEO-UHFFFAOYSA-N
MW507.03 g/mol
LogP6.13
Rot. Bonds9

About 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide

3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 42660432) has the molecular formula C27H24ClFN4OS and a molecular weight of 507.03 g/mol. Its IUPAC name is 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID42660432
Molecular FormulaC27H24ClFN4OS
Molecular Weight507.03 g/mol
Exact Mass506.13
IUPAC Name3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCN(Cc1ccccc1)c1cc(Cl)nc(SCc2cccc(C(=O)NCc3ccc(F)cc3)c2)n1
InChIInChI=1S/C27H24ClFN4OS/c1-33(17-20-6-3-2-4-7-20)25-15-24(28)31-27(32-25)35-18-21-8-5-9-22(14-21)26(34)30-16-19-10-12-23(29)13-11-19/h2-15H,16-18H2,1H3,(H,30,34)
InChIKeyQDBNQKQRGWJTEO-UHFFFAOYSA-N
XLogP6.13
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]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

3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754274
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate
CID 7144727
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 3519807
3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 3640235
3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42660464
3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3931248
3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 1058138
4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 3437528
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-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42754463
3-[[4-[benzyl(methyl)amino]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 46146656

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide (CID 42660432) is 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide is CN(Cc1ccccc1)c1cc(Cl)nc(SCc2cccc(C(=O)NCc3ccc(F)cc3)c2)n1.
What is the InChIKey of 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is QDBNQKQRGWJTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4OS/c1-33(17-20-6-3-2-4-7-20)25-15-24(28)31-27(32-25)35-18-21-8-5-9-22(14-21)26(34)30-16-19-10-12-23(29)13-11-19/h2-15H,16-18H2,1H3,(H,30,34).
What are the key properties of 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide?
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 507.03 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 42660432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).