N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide

C12H12ClN5OS — CID 788523

IUPACN-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESNc1cc(N)nc(SCC(=O)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C12H12ClN5OS/c13-7-2-1-3-8(4-7)16-11(19)6-20-12-17-9(14)5-10(15)18-12/h1-5H,6H2,(H,16,19)(H4,14,15,17,18)
InChIKeyUBXPJRHCRDOSSN-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.03
Rot. Bonds4

About N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide

N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (PubChem CID 788523) has the molecular formula C12H12ClN5OS and a molecular weight of 309.78 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
PubChem CID788523
Molecular FormulaC12H12ClN5OS
Molecular Weight309.78 g/mol
Exact Mass309.05
IUPAC NameN-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESNc1cc(N)nc(SCC(=O)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C12H12ClN5OS/c13-7-2-1-3-8(4-7)16-11(19)6-20-12-17-9(14)5-10(15)18-12/h1-5H,6H2,(H,16,19)(H4,14,15,17,18)
InChIKeyUBXPJRHCRDOSSN-UHFFFAOYSA-N
XLogP2.03
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (CID 788523) is N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is Nc1cc(N)nc(SCC(=O)Nc2cccc(Cl)c2)n1.
What is the InChIKey of N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The InChIKey is UBXPJRHCRDOSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5OS/c13-7-2-1-3-8(4-7)16-11(19)6-20-12-17-9(14)5-10(15)18-12/h1-5H,6H2,(H,16,19)(H4,14,15,17,18).
What are the key properties of N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide has a molecular weight of 309.78 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 788523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).