2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol

C11H18N4O3 — CID 104626204

IUPAC2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C11H18N4O3/c1-3-11(4-2,8-16)7-14-10-12-5-9(6-13-10)15(17)18/h5-6,16H,3-4,7-8H2,1-2H3,(H,12,13,14)
InChIKeyDAFWAKFRMNTEMP-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.60
Rot. Bonds7

About 2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol

2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol (PubChem CID 104626204) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol
PubChem CID104626204
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C11H18N4O3/c1-3-11(4-2,8-16)7-14-10-12-5-9(6-13-10)15(17)18/h5-6,16H,3-4,7-8H2,1-2H3,(H,12,13,14)
InChIKeyDAFWAKFRMNTEMP-UHFFFAOYSA-N
XLogP1.60
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-1-[(5-nitropyrimidin-2-yl)amino]pentan-2-ol
CID 113434416
2-ethyl-2-[(4-nitroanilino)methyl]butan-1-ol
CID 81413516
5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 61147355
2-ethyl-2-[(pyrimidin-2-ylamino)methyl]butan-1-ol
CID 75431914
N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine
CID 104626121
2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol
CID 106258324
2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106258424
3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 66107756
2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol
CID 81412445
2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol
CID 62498634
2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol
CID 81418493
N-but-2-ynyl-5-nitropyrimidin-2-amine
CID 104626226

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol (CID 104626204) is 2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol is CCC(CC)(CO)CNc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of 2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol?
The InChIKey is DAFWAKFRMNTEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-3-11(4-2,8-16)7-14-10-12-5-9(6-13-10)15(17)18/h5-6,16H,3-4,7-8H2,1-2H3,(H,12,13,14).
What are the key properties of 2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol?
2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol has a molecular weight of 254.29 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol is sourced from PubChem (CID 104626204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).