6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine

C12H12N4O2S2 — CID 23293852

IUPAC6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine
SMILESCSc1cc(N)nc(SCc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H12N4O2S2/c1-19-11-6-10(13)14-12(15-11)20-7-8-3-2-4-9(5-8)16(17)18/h2-6H,7H2,1H3,(H2,13,14,15)
InChIKeySUXSRMZKLWJPLE-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.98
Rot. Bonds5

About 6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine

6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine (PubChem CID 23293852) has the molecular formula C12H12N4O2S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine
PubChem CID23293852
Molecular FormulaC12H12N4O2S2
Molecular Weight308.39 g/mol
Exact Mass308.04
IUPAC Name6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine
SMILESCSc1cc(N)nc(SCc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H12N4O2S2/c1-19-11-6-10(13)14-12(15-11)20-7-8-3-2-4-9(5-8)16(17)18/h2-6H,7H2,1H3,(H2,13,14,15)
InChIKeySUXSRMZKLWJPLE-UHFFFAOYSA-N
XLogP2.98
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2,6-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
CID 23293839
4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine
CID 24700555
2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
CID 23294002
2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300860
3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine
CID 143409987
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891
2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 61297511
7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 7259463
6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
CID 884349
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 7256669
4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033628

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine?
The IUPAC name of 6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine (CID 23293852) is 6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine.
What is the SMILES notation for 6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine?
The canonical SMILES for 6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine is CSc1cc(N)nc(SCc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine?
The InChIKey is SUXSRMZKLWJPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S2/c1-19-11-6-10(13)14-12(15-11)20-7-8-3-2-4-9(5-8)16(17)18/h2-6H,7H2,1H3,(H2,13,14,15).
What are the key properties of 6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine?
6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine has a molecular weight of 308.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine is sourced from PubChem (CID 23293852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).