2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol

C9H15N5O3 — CID 114044118

IUPAC2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCCNc1nc(C)c([N+](=O)[O-])c(NCCO)n1
InChIInChI=1S/C9H15N5O3/c1-3-10-9-12-6(2)7(14(16)17)8(13-9)11-4-5-15/h15H,3-5H2,1-2H3,(H2,10,11,12,13)
InChIKeyBEPKXNGPKPOCMF-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.53
Rot. Bonds6

About 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol

2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol (PubChem CID 114044118) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol
PubChem CID114044118
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCCNc1nc(C)c([N+](=O)[O-])c(NCCO)n1
InChIInChI=1S/C9H15N5O3/c1-3-10-9-12-6(2)7(14(16)17)8(13-9)11-4-5-15/h15H,3-5H2,1-2H3,(H2,10,11,12,13)
InChIKeyBEPKXNGPKPOCMF-UHFFFAOYSA-N
XLogP0.53
TPSA113.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.53
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
3-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol
CID 106198575
2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanamide
CID 106347443
N-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide
CID 106343428
N-ethyl-4-methyl-5-nitro-6-prop-2-enoxypyrimidin-2-amine
CID 114044853
2-[(1,5-dimethyl-4-nitropyrazol-3-yl)amino]ethanol
CID 3591302
2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
CID 106248958
2-N,6-dimethyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 106424456
4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine
CID 114044764
1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 114094055
N-(2,3-dimethylbutyl)-2-hydrazinyl-6-methyl-5-nitropyrimidin-4-amine
CID 114045065
2-N,6-dimethyl-4-N-[(1-methylcyclopropyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 114102495

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol (CID 114044118) is 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol is CCNc1nc(C)c([N+](=O)[O-])c(NCCO)n1.
What is the InChIKey of 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol?
The InChIKey is BEPKXNGPKPOCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-3-10-9-12-6(2)7(14(16)17)8(13-9)11-4-5-15/h15H,3-5H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol?
2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol has a molecular weight of 241.25 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 114044118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).