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

C24H27ClN4O2S — CID 42754274

IUPAC3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1cccc(CSc2nc(Cl)cc(N(C)Cc3ccccc3)n2)c1
InChIInChI=1S/C24H27ClN4O2S/c1-29(16-18-8-4-3-5-9-18)22-15-21(25)27-24(28-22)32-17-19-10-6-11-20(14-19)23(30)26-12-7-13-31-2/h3-6,8-11,14-15H,7,12-13,16-17H2,1-2H3,(H,26,30)
InChIKeyZRQLFTMKJQOHKP-UHFFFAOYSA-N
MW471.03 g/mol
LogP4.82
Rot. Bonds11

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

3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 42754274) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
PubChem CID42754274
Molecular FormulaC24H27ClN4O2S
Molecular Weight471.03 g/mol
Exact Mass470.15
IUPAC Name3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1cccc(CSc2nc(Cl)cc(N(C)Cc3ccccc3)n2)c1
InChIInChI=1S/C24H27ClN4O2S/c1-29(16-18-8-4-3-5-9-18)22-15-21(25)27-24(28-22)32-17-19-10-6-11-20(14-19)23(30)26-12-7-13-31-2/h3-6,8-11,14-15H,7,12-13,16-17H2,1-2H3,(H,26,30)
InChIKeyZRQLFTMKJQOHKP-UHFFFAOYSA-N
XLogP4.82
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42660432
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate
CID 7144727
3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3931248
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 42660484
3-[[4-[benzyl(methyl)amino]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 46146656
4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754391
3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 1058138
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 3519807
[3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42660424
2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 5099411
2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 5135355
3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide
CID 42824848

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide (CID 42754274) is 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1cccc(CSc2nc(Cl)cc(N(C)Cc3ccccc3)n2)c1.
What is the InChIKey of 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide?
The InChIKey is ZRQLFTMKJQOHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-29(16-18-8-4-3-5-9-18)22-15-21(25)27-24(28-22)32-17-19-10-6-11-20(14-19)23(30)26-12-7-13-31-2/h3-6,8-11,14-15H,7,12-13,16-17H2,1-2H3,(H,26,30).
What are the key properties of 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide?
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 471.03 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 42754274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).