6-N-methyl-4-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitropyrimidine-4,6-diamine

C11H17N5O2S — CID 107268707

IUPAC6-N-methyl-4-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCC2(SC)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O2S/c1-12-9-8(16(17)18)10(15-7-14-9)13-6-11(19-2)4-3-5-11/h7H,3-6H2,1-2H3,(H2,12,13,14,15)
InChIKeyAPMVOCVMGNQLFO-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.12
Rot. Bonds6

About 6-N-methyl-4-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitropyrimidine-4,6-diamine

6-N-methyl-4-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 107268707) has the molecular formula C11H17N5O2S and a molecular weight of 283.36 g/mol. Its IUPAC name is 6-N-methyl-4-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-4-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID107268707
Molecular FormulaC11H17N5O2S
Molecular Weight283.36 g/mol
Exact Mass283.11
IUPAC Name6-N-methyl-4-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCC2(SC)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O2S/c1-12-9-8(16(17)18)10(15-7-14-9)13-6-11(19-2)4-3-5-11/h7H,3-6H2,1-2H3,(H2,12,13,14,15)
InChIKeyAPMVOCVMGNQLFO-UHFFFAOYSA-N
XLogP2.12
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.12
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-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 105420900
1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
CID 78992994
3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 78955390
6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80838636
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
CID 103731229
4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 113221961
N-methyl-6-methylsulfanyl-5-nitropyrimidin-4-amine
CID 80886578
6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
CID 102809321
6-ethoxy-5-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]pyrimidin-4-amine
CID 114116966
[1-[[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]methanol
CID 103968805
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-4-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-4-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 107268707) is 6-N-methyl-4-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-4-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-4-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitropyrimidine-4,6-diamine is CNc1ncnc(NCC2(SC)CCC2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-methyl-4-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is APMVOCVMGNQLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2S/c1-12-9-8(16(17)18)10(15-7-14-9)13-6-11(19-2)4-3-5-11/h7H,3-6H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 6-N-methyl-4-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitropyrimidine-4,6-diamine?
6-N-methyl-4-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 283.36 g/mol, XLogP of 2.12, 6 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-[(1-methylsulfanylcyclobutyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 107268707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).