6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine

C10H17N5O2S — CID 80838636

IUPAC6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCC(C)CSC)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O2S/c1-7(5-18-3)4-12-10-8(15(16)17)9(11-2)13-6-14-10/h6-7H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyKYYINHSURBILIX-UHFFFAOYSA-N
MW271.35 g/mol
LogP1.84
Rot. Bonds7

About 6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine

6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 80838636) has the molecular formula C10H17N5O2S and a molecular weight of 271.35 g/mol. Its IUPAC name is 6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine
PubChem CID80838636
Molecular FormulaC10H17N5O2S
Molecular Weight271.35 g/mol
Exact Mass271.11
IUPAC Name6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCC(C)CSC)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O2S/c1-7(5-18-3)4-12-10-8(15(16)17)9(11-2)13-6-14-10/h6-7H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyKYYINHSURBILIX-UHFFFAOYSA-N
XLogP1.84
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 51.84
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

6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine
CID 63959675
6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80838517
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
CID 103731229
6-N-methyl-5-nitro-4-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidine-4,6-diamine
CID 104577302
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
6-hydrazinyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 80932931
6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine
CID 115715755
4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 113221961
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
N-methyl-6-methylsulfanyl-5-nitropyrimidin-4-amine
CID 80886578
N-(2-methyl-3-methylsulfanylpropyl)-3-nitropyridin-2-amine
CID 63966801
6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
CID 102809321

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine (CID 80838636) is 6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine is CNc1ncnc(NCC(C)CSC)c1[N+](=O)[O-].
What is the InChIKey of 6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is KYYINHSURBILIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2S/c1-7(5-18-3)4-12-10-8(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-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine?
6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 271.35 g/mol, XLogP of 1.84, 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-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80838636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).