6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine

C10H17N5O3S — CID 115715755

IUPAC6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCCC(C)S(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O3S/c1-7(19(3)18)4-5-12-10-8(15(16)17)9(11-2)13-6-14-10/h6-7H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyQGTSCRFMFCVUAX-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.00
Rot. Bonds7

About 6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine

6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 115715755) has the molecular formula C10H17N5O3S and a molecular weight of 287.35 g/mol. Its IUPAC name is 6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine
PubChem CID115715755
Molecular FormulaC10H17N5O3S
Molecular Weight287.35 g/mol
Exact Mass287.11
IUPAC Name6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCCC(C)S(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O3S/c1-7(19(3)18)4-5-12-10-8(15(16)17)9(11-2)13-6-14-10/h6-7H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyQGTSCRFMFCVUAX-UHFFFAOYSA-N
XLogP1.00
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.00
H-Bond Donors ≤ 52
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-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 113221961
6-(2,2-dimethylhydrazinyl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 22528158
5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine
CID 115715841
6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80838636
6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
CID 102809321
methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate
CID 113221966
N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide
CID 106343456
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine
CID 107817575
6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 78955451
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine (CID 115715755) is 6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine is CNc1ncnc(NCCC(C)S(C)=O)c1[N+](=O)[O-].
What is the InChIKey of 6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is QGTSCRFMFCVUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3S/c1-7(19(3)18)4-5-12-10-8(15(16)17)9(11-2)13-6-14-10/h6-7H,4-5H2,1-3H3,(H2,11,12,13,14).
What are the key properties of 6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine?
6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 287.35 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 115715755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).