4-N,6-N-dimethyl-4-N-(4-methylsulfanylbutan-2-yl)-5-nitropyrimidine-4,6-diamine

C11H19N5O2S — CID 115744805

IUPAC4-N,6-N-dimethyl-4-N-(4-methylsulfanylbutan-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(N(C)C(C)CCSC)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2S/c1-8(5-6-19-4)15(3)11-9(16(17)18)10(12-2)13-7-14-11/h7-8H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyXTDXHAAYEOQZSK-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.00
Rot. Bonds7

About 4-N,6-N-dimethyl-4-N-(4-methylsulfanylbutan-2-yl)-5-nitropyrimidine-4,6-diamine

4-N,6-N-dimethyl-4-N-(4-methylsulfanylbutan-2-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 115744805) has the molecular formula C11H19N5O2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-N,6-N-dimethyl-4-N-(4-methylsulfanylbutan-2-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-dimethyl-4-N-(4-methylsulfanylbutan-2-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID115744805
Molecular FormulaC11H19N5O2S
Molecular Weight285.37 g/mol
Exact Mass285.13
IUPAC Name4-N,6-N-dimethyl-4-N-(4-methylsulfanylbutan-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(N(C)C(C)CCSC)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2S/c1-8(5-6-19-4)15(3)11-9(16(17)18)10(12-2)13-7-14-11/h7-8H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyXTDXHAAYEOQZSK-UHFFFAOYSA-N
XLogP2.00
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.00
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

4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 78958767
4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 78958736
6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine
CID 80776075
6-N-methyl-4-N-(2-methylpropyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 80820646
6-hydrazinyl-N-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyrimidin-4-amine
CID 112668063
6-hydrazinyl-N-(1-methoxypropan-2-yl)-N-methyl-5-nitropyrimidin-4-amine
CID 80896203
4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 112667617
6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80838636
4-N-cyclohexyl-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 112726456
2-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]acetamide
CID 80806061
4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine
CID 112726545
3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80810825

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-dimethyl-4-N-(4-methylsulfanylbutan-2-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-dimethyl-4-N-(4-methylsulfanylbutan-2-yl)-5-nitropyrimidine-4,6-diamine (CID 115744805) is 4-N,6-N-dimethyl-4-N-(4-methylsulfanylbutan-2-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-dimethyl-4-N-(4-methylsulfanylbutan-2-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-dimethyl-4-N-(4-methylsulfanylbutan-2-yl)-5-nitropyrimidine-4,6-diamine is CNc1ncnc(N(C)C(C)CCSC)c1[N+](=O)[O-].
What is the InChIKey of 4-N,6-N-dimethyl-4-N-(4-methylsulfanylbutan-2-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is XTDXHAAYEOQZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2S/c1-8(5-6-19-4)15(3)11-9(16(17)18)10(12-2)13-7-14-11/h7-8H,5-6H2,1-4H3,(H,12,13,14).
What are the key properties of 4-N,6-N-dimethyl-4-N-(4-methylsulfanylbutan-2-yl)-5-nitropyrimidine-4,6-diamine?
4-N,6-N-dimethyl-4-N-(4-methylsulfanylbutan-2-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 285.37 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-dimethyl-4-N-(4-methylsulfanylbutan-2-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 115744805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).