4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

C11H19N5O2S — CID 112667617

IUPAC4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(N(C)CCSC)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2S/c1-4-5-12-10-9(16(17)18)11(14-8-13-10)15(2)6-7-19-3/h8H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyXKRLJTPCYLXZSY-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.01
Rot. Bonds8

About 4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (PubChem CID 112667617) has the molecular formula C11H19N5O2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
PubChem CID112667617
Molecular FormulaC11H19N5O2S
Molecular Weight285.37 g/mol
Exact Mass285.13
IUPAC Name4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(N(C)CCSC)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2S/c1-4-5-12-10-9(16(17)18)11(14-8-13-10)15(2)6-7-19-3/h8H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyXKRLJTPCYLXZSY-UHFFFAOYSA-N
XLogP2.01
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.01
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-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839278
2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
CID 80810448
4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80835262
6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine
CID 80887407
4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23491775
4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 82942896
3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide
CID 106918572
3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80787488
2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol
CID 102875668
6-chloro-N-methyl-5-nitro-N-propylpyrimidin-4-amine
CID 62102659
4-N,6-N-dimethyl-4-N-(4-methylsulfanylbutan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 115744805

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (CID 112667617) is 4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(N(C)CCSC)c1[N+](=O)[O-].
What is the InChIKey of 4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is XKRLJTPCYLXZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2S/c1-4-5-12-10-9(16(17)18)11(14-8-13-10)15(2)6-7-19-3/h8H,4-7H2,1-3H3,(H,12,13,14).
What are the key properties of 4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 285.37 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 112667617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).