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

C9H15N5O3 — CID 78954837

IUPAC2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
SMILESCNc1ncnc(NCC(C)(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H15N5O3/c1-9(2,15)4-11-8-6(14(16)17)7(10-3)12-5-13-8/h5,15H,4H2,1-3H3,(H2,10,11,12,13)
InChIKeyLQOFWVANISFRMN-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.61
Rot. Bonds5

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

2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol (PubChem CID 78954837) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
PubChem CID78954837
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
SMILESCNc1ncnc(NCC(C)(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H15N5O3/c1-9(2,15)4-11-8-6(14(16)17)7(10-3)12-5-13-8/h5,15H,4H2,1-3H3,(H2,10,11,12,13)
InChIKeyLQOFWVANISFRMN-UHFFFAOYSA-N
XLogP0.61
TPSA113.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.61
H-Bond Donors ≤ 53
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'}

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

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Related Compounds

1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
CID 103731229
N,2,2-trimethyl-3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanamide
CID 103823303
4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80839033
6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 78963058
4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 113221961
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
2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide
CID 112726544
4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 106138620
1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
CID 78992994
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
CID 66169975

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol?
The IUPAC name of 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol (CID 78954837) is 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol?
The canonical SMILES for 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol is CNc1ncnc(NCC(C)(C)O)c1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol?
The InChIKey is LQOFWVANISFRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-9(2,15)4-11-8-6(14(16)17)7(10-3)12-5-13-8/h5,15H,4H2,1-3H3,(H2,10,11,12,13).
What are the key properties of 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol?
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol has a molecular weight of 241.25 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 78954837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).