3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide

C27H34ClN5OS — CID 1058138

IUPAC3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1cccc(CSc2nc(Cl)cc(N(CCN(C)C)Cc3ccccc3)n2)c1
InChIInChI=1S/C27H34ClN5OS/c1-20(2)17-29-26(34)23-12-8-11-22(15-23)19-35-27-30-24(28)16-25(31-27)33(14-13-32(3)4)18-21-9-6-5-7-10-21/h5-12,15-16,20H,13-14,17-19H2,1-4H3,(H,29,34)
InChIKeyQVLKQIGBQYYOIZ-UHFFFAOYSA-N
MW512.12 g/mol
LogP5.38
Rot. Bonds12

About 3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide

3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide (PubChem CID 1058138) has the molecular formula C27H34ClN5OS and a molecular weight of 512.12 g/mol. Its IUPAC name is 3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
PubChem CID1058138
Molecular FormulaC27H34ClN5OS
Molecular Weight512.12 g/mol
Exact Mass511.22
IUPAC Name3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1cccc(CSc2nc(Cl)cc(N(CCN(C)C)Cc3ccccc3)n2)c1
InChIInChI=1S/C27H34ClN5OS/c1-20(2)17-29-26(34)23-12-8-11-22(15-23)19-35-27-30-24(28)16-25(31-27)33(14-13-32(3)4)18-21-9-6-5-7-10-21/h5-12,15-16,20H,13-14,17-19H2,1-4H3,(H,29,34)
InChIKeyQVLKQIGBQYYOIZ-UHFFFAOYSA-N
XLogP5.38
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.12
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide
CID 4301235
4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide
CID 42766284
3-[[4-[benzyl(methyl)amino]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 46146656
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]-N-[(4-fluorophenyl)methyl]benzamide
CID 42660432
3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 3966326
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate
CID 7144727
2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4694838
4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42680018
3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3931248
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide (CID 1058138) is 3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1cccc(CSc2nc(Cl)cc(N(CCN(C)C)Cc3ccccc3)n2)c1.
What is the InChIKey of 3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
The InChIKey is QVLKQIGBQYYOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5OS/c1-20(2)17-29-26(34)23-12-8-11-22(15-23)19-35-27-30-24(28)16-25(31-27)33(14-13-32(3)4)18-21-9-6-5-7-10-21/h5-12,15-16,20H,13-14,17-19H2,1-4H3,(H,29,34).
What are the key properties of 3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 512.12 g/mol, XLogP of 5.38, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 1058138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).