3-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol

C13H23N5O3 — CID 106198575

IUPAC3-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol
SMILESCCNc1nc(C)c([N+](=O)[O-])c(NC(C)(C)C(C)(C)O)n1
InChIInChI=1S/C13H23N5O3/c1-7-14-11-15-8(2)9(18(20)21)10(16-11)17-12(3,4)13(5,6)19/h19H,7H2,1-6H3,(H2,14,15,16,17)
InChIKeyXAVKFDLKIIMHEG-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.09
Rot. Bonds6

About 3-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol

3-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol (PubChem CID 106198575) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol
PubChem CID106198575
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name3-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol
SMILESCCNc1nc(C)c([N+](=O)[O-])c(NC(C)(C)C(C)(C)O)n1
InChIInChI=1S/C13H23N5O3/c1-7-14-11-15-8(2)9(18(20)21)10(16-11)17-12(3,4)13(5,6)19/h19H,7H2,1-6H3,(H2,14,15,16,17)
InChIKeyXAVKFDLKIIMHEG-UHFFFAOYSA-N
XLogP2.09
TPSA113.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.09
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'}

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Related Compounds

2-N,4-N-diethyl-6-methyl-5-nitropyrimidine-2,4-diamine
CID 18801447
2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol
CID 114044118
2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanamide
CID 106347443
N-ethyl-4-methyl-5-nitro-6-prop-2-enoxypyrimidin-2-amine
CID 114044853
2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol
CID 106198498
2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
CID 106248958
4-(2-cyclobutylethoxy)-N-ethyl-6-methyl-5-nitropyrimidin-2-amine
CID 106207830
2-N,6-dimethyl-4-N-[(1-methylcyclopropyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 114102495
N-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide
CID 106343428
1-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-2-methylpentan-2-ol
CID 106296268
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106185337
1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 114094055

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol (CID 106198575) is 3-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol is CCNc1nc(C)c([N+](=O)[O-])c(NC(C)(C)C(C)(C)O)n1.
What is the InChIKey of 3-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol?
The InChIKey is XAVKFDLKIIMHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-7-14-11-15-8(2)9(18(20)21)10(16-11)17-12(3,4)13(5,6)19/h19H,7H2,1-6H3,(H2,14,15,16,17).
What are the key properties of 3-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol?
3-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol has a molecular weight of 297.36 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 106198575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).