2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol

C10H17N5O3S — CID 103731229

IUPAC2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
SMILESCNc1ncnc(NCC(C)(O)CSC)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O3S/c1-10(16,5-19-3)4-12-9-7(15(17)18)8(11-2)13-6-14-9/h6,16H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyULZYGARSWHWKPM-UHFFFAOYSA-N
MW287.35 g/mol
LogP0.95
Rot. Bonds7

About 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol

2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol (PubChem CID 103731229) has the molecular formula C10H17N5O3S and a molecular weight of 287.35 g/mol. Its IUPAC name is 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
PubChem CID103731229
Molecular FormulaC10H17N5O3S
Molecular Weight287.35 g/mol
Exact Mass287.11
IUPAC Name2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
SMILESCNc1ncnc(NCC(C)(O)CSC)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O3S/c1-10(16,5-19-3)4-12-9-7(15(17)18)8(11-2)13-6-14-9/h6,16H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyULZYGARSWHWKPM-UHFFFAOYSA-N
XLogP0.95
TPSA113.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol with MolForge

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Related Compounds

1-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106249084
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 114163835
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
N,2,2-trimethyl-3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanamide
CID 103823303
2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
CID 106248958
6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80838636
1-[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 133464635
4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80839033
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
CID 66169975
6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
CID 102809321
6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 78963058
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol?
The IUPAC name of 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol (CID 103731229) is 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol is CNc1ncnc(NCC(C)(O)CSC)c1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol?
The InChIKey is ULZYGARSWHWKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3S/c1-10(16,5-19-3)4-12-9-7(15(17)18)8(11-2)13-6-14-9/h6,16H,4-5H2,1-3H3,(H2,11,12,13,14).
What are the key properties of 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol?
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol has a molecular weight of 287.35 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 103731229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).