2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide

C14H16N6O3S — CID 18160681

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
SMILESCc1cc(NC(=O)CSc2nc(N)cc(N)n2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H16N6O3S/c1-7-3-9(10(20(22)23)4-8(7)2)17-13(21)6-24-14-18-11(15)5-12(16)19-14/h3-5H,6H2,1-2H3,(H,17,21)(H4,15,16,18,19)
InChIKeyTWIKKXYSSBBZBV-UHFFFAOYSA-N
MW348.39 g/mol
LogP1.90
Rot. Bonds5

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide (PubChem CID 18160681) has the molecular formula C14H16N6O3S and a molecular weight of 348.39 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
PubChem CID18160681
Molecular FormulaC14H16N6O3S
Molecular Weight348.39 g/mol
Exact Mass348.10
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
SMILESCc1cc(NC(=O)CSc2nc(N)cc(N)n2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H16N6O3S/c1-7-3-9(10(20(22)23)4-8(7)2)17-13(21)6-24-14-18-11(15)5-12(16)19-14/h3-5H,6H2,1-2H3,(H,17,21)(H4,15,16,18,19)
InChIKeyTWIKKXYSSBBZBV-UHFFFAOYSA-N
XLogP1.90
TPSA150.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 3138497
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3616017
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 2879195
N-(4,5-dimethyl-2-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362771
N-(2-amino-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 61297344
N-(3-amino-2-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 61296037
2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8705844
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 30007954
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate
CID 139088112
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-methylsulfanylphenyl)acetamide
CID 4805262
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,4-dibromo-5-methoxyphenyl)acetamide
CID 5147520

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide (CID 18160681) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide is Cc1cc(NC(=O)CSc2nc(N)cc(N)n2)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The InChIKey is TWIKKXYSSBBZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3S/c1-7-3-9(10(20(22)23)4-8(7)2)17-13(21)6-24-14-18-11(15)5-12(16)19-14/h3-5H,6H2,1-2H3,(H,17,21)(H4,15,16,18,19).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide has a molecular weight of 348.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 18160681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).