6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine

C12H14N6O2S — CID 80883011

IUPAC6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(Sc2ncc(C)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O2S/c1-3-4-13-10-9(18(19)20)11(17-7-16-10)21-12-14-5-8(2)6-15-12/h5-7H,3-4H2,1-2H3,(H,13,16,17)
InChIKeyRWHMOKBPTDDMLG-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.46
Rot. Bonds6

About 6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine

6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine (PubChem CID 80883011) has the molecular formula C12H14N6O2S and a molecular weight of 306.35 g/mol. Its IUPAC name is 6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
PubChem CID80883011
Molecular FormulaC12H14N6O2S
Molecular Weight306.35 g/mol
Exact Mass306.09
IUPAC Name6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(Sc2ncc(C)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O2S/c1-3-4-13-10-9(18(19)20)11(17-7-16-10)21-12-14-5-8(2)6-15-12/h5-7H,3-4H2,1-2H3,(H,13,16,17)
InChIKeyRWHMOKBPTDDMLG-UHFFFAOYSA-N
XLogP2.46
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
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

6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 23487363
2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
CID 113374057
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 80886211
6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine
CID 80887407
4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839278
ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80788998
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80796696
N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine
CID 80887637
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
6-(2-tert-butylhydrazinyl)-5-nitro-N-propylpyrimidin-4-amine
CID 23487405
5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918

Frequently Asked Questions

What is the IUPAC name of 6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine?
The IUPAC name of 6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine (CID 80883011) is 6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine is CCCNc1ncnc(Sc2ncc(C)cn2)c1[N+](=O)[O-].
What is the InChIKey of 6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine?
The InChIKey is RWHMOKBPTDDMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2S/c1-3-4-13-10-9(18(19)20)11(17-7-16-10)21-12-14-5-8(2)6-15-12/h5-7H,3-4H2,1-2H3,(H,13,16,17).
What are the key properties of 6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine?
6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine has a molecular weight of 306.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine is sourced from PubChem (CID 80883011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).