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

C27H34ClN5OS — CID 4301235

IUPAC3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1cccc(CSc2nc(Cl)cc(N(CCN(C)C)Cc3ccccc3)n2)c1
InChIInChI=1S/C27H34ClN5OS/c1-5-20(2)29-26(34)23-13-9-12-22(16-23)19-35-27-30-24(28)17-25(31-27)33(15-14-32(3)4)18-21-10-7-6-8-11-21/h6-13,16-17,20H,5,14-15,18-19H2,1-4H3,(H,29,34)
InChIKeyLANOKDNWKQHGOP-UHFFFAOYSA-N
MW512.12 g/mol
LogP5.52
Rot. Bonds12

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

3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide (PubChem CID 4301235) 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-butan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide
PubChem CID4301235
Molecular FormulaC27H34ClN5OS
Molecular Weight512.12 g/mol
Exact Mass511.22
IUPAC Name3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1cccc(CSc2nc(Cl)cc(N(CCN(C)C)Cc3ccccc3)n2)c1
InChIInChI=1S/C27H34ClN5OS/c1-5-20(2)29-26(34)23-13-9-12-22(16-23)19-35-27-30-24(28)17-25(31-27)33(15-14-32(3)4)18-21-10-7-6-8-11-21/h6-13,16-17,20H,5,14-15,18-19H2,1-4H3,(H,29,34)
InChIKeyLANOKDNWKQHGOP-UHFFFAOYSA-N
XLogP5.52
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 ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide 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-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 1058138
4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide
CID 42766284
3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 3966326
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide
CID 3292001
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate
CID 7144727
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754274
2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4694838
N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 3565030
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
CID 42754471
[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 5240087
3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 3640235
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7236869

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide?
The IUPAC name of 3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide (CID 4301235) is 3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide.
What is the SMILES notation for 3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide?
The canonical SMILES for 3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide is CCC(C)NC(=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-butan-2-ylbenzamide?
The InChIKey is LANOKDNWKQHGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5OS/c1-5-20(2)29-26(34)23-13-9-12-22(16-23)19-35-27-30-24(28)17-25(31-27)33(15-14-32(3)4)18-21-10-7-6-8-11-21/h6-13,16-17,20H,5,14-15,18-19H2,1-4H3,(H,29,34).
What are the key properties of 3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide?
3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide has a molecular weight of 512.12 g/mol, XLogP of 5.52, 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-butan-2-ylbenzamide is sourced from PubChem (CID 4301235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).