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

C9H14N4O3 — CID 104626095

IUPAC3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol
SMILESCC(C)C(O)CNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C9H14N4O3/c1-6(2)8(14)5-12-9-10-3-7(4-11-9)13(15)16/h3-4,6,8,14H,5H2,1-2H3,(H,10,11,12)
InChIKeyPFVAGZNSDZQSGB-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.81
Rot. Bonds5

About 3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol

3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol (PubChem CID 104626095) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol.

Molecular Properties

Compound Name3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol
PubChem CID104626095
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol
SMILESCC(C)C(O)CNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C9H14N4O3/c1-6(2)8(14)5-12-9-10-3-7(4-11-9)13(15)16/h3-4,6,8,14H,5H2,1-2H3,(H,10,11,12)
InChIKeyPFVAGZNSDZQSGB-UHFFFAOYSA-N
XLogP0.81
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.81
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

3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 66107756
N,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine
CID 115303176
1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol
CID 113434396
2-hydroxy-3-[(5-nitropyrimidin-2-yl)amino]propanamide
CID 106170845
N-but-2-ynyl-5-nitropyrimidin-2-amine
CID 104626226
N-(3-methylbutan-2-yl)-5-nitropyrimidin-2-amine
CID 61146099
N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine
CID 104626082
5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 61147355
2-[(5-nitropyrimidin-2-yl)amino]propanamide
CID 61147205
N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine
CID 104626121
2-methyl-1-[(5-nitropyrimidin-2-yl)amino]pentan-2-ol
CID 113434416
2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol
CID 104626204

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol?
The IUPAC name of 3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol (CID 104626095) is 3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol.
What is the SMILES notation for 3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol?
The canonical SMILES for 3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol is CC(C)C(O)CNc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of 3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol?
The InChIKey is PFVAGZNSDZQSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-6(2)8(14)5-12-9-10-3-7(4-11-9)13(15)16/h3-4,6,8,14H,5H2,1-2H3,(H,10,11,12).
What are the key properties of 3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol?
3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol has a molecular weight of 226.24 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol is sourced from PubChem (CID 104626095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).