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

C12H11BrClN5OS — CID 1304646

IUPACN-(4-bromo-2-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESNc1cc(N)nc(SCC(=O)Nc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C12H11BrClN5OS/c13-6-1-2-8(7(14)3-6)17-11(20)5-21-12-18-9(15)4-10(16)19-12/h1-4H,5H2,(H,17,20)(H4,15,16,18,19)
InChIKeySMENVBJRVLYOIH-UHFFFAOYSA-N
MW388.68 g/mol
LogP2.79
Rot. Bonds4

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

N-(4-bromo-2-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (PubChem CID 1304646) has the molecular formula C12H11BrClN5OS and a molecular weight of 388.68 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
PubChem CID1304646
Molecular FormulaC12H11BrClN5OS
Molecular Weight388.68 g/mol
Exact Mass386.96
IUPAC NameN-(4-bromo-2-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESNc1cc(N)nc(SCC(=O)Nc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C12H11BrClN5OS/c13-6-1-2-8(7(14)3-6)17-11(20)5-21-12-18-9(15)4-10(16)19-12/h1-4H,5H2,(H,17,20)(H4,15,16,18,19)
InChIKeySMENVBJRVLYOIH-UHFFFAOYSA-N
XLogP2.79
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.68
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-bromophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 1143775
2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-N-(4-bromo-2-chlorophenyl)acetamide
CID 43249969
N-(4-bromo-2-chlorophenyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 47263024
N-(2-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 7810086
N-(4-bromo-2-chlorophenyl)-2-tert-butylsulfanylacetamide
CID 78780727
2-(2-amino-4-fluorophenyl)sulfanyl-N-(4-bromo-2-chlorophenyl)acetamide
CID 43304005
N-(4-bromo-2-chlorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 24571086
2-(2-amino-3-methylphenyl)sulfanyl-N-(4-bromo-2-chlorophenyl)acetamide
CID 79130949
N-(2-amino-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 61297344
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 3627095
N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2351076
N-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 4294773

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (CID 1304646) is N-(4-bromo-2-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is Nc1cc(N)nc(SCC(=O)Nc2ccc(Br)cc2Cl)n1.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The InChIKey is SMENVBJRVLYOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN5OS/c13-6-1-2-8(7(14)3-6)17-11(20)5-21-12-18-9(15)4-10(16)19-12/h1-4H,5H2,(H,17,20)(H4,15,16,18,19).
What are the key properties of N-(4-bromo-2-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
N-(4-bromo-2-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide has a molecular weight of 388.68 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 1304646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).