3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol

C9H14N4O3 — CID 66107756

IUPAC3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol
SMILESCC(CCO)CNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C9H14N4O3/c1-7(2-3-14)4-10-9-11-5-8(6-12-9)13(15)16/h5-7,14H,2-4H2,1H3,(H,10,11,12)
InChIKeyUUHRWQDRPBDMLV-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.82
Rot. Bonds6

About 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol

3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol (PubChem CID 66107756) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol
PubChem CID66107756
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol
SMILESCC(CCO)CNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C9H14N4O3/c1-7(2-3-14)4-10-9-11-5-8(6-12-9)13(15)16/h5-7,14H,2-4H2,1H3,(H,10,11,12)
InChIKeyUUHRWQDRPBDMLV-UHFFFAOYSA-N
XLogP0.82
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.82
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'}

Analyze 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine
CID 115303176
3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol
CID 104626095
4-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutan-1-ol
CID 113244218
4-[(5-bromopyrimidin-2-yl)amino]-3-methylbutan-1-ol
CID 66106214
2-hydroxy-3-[(5-nitropyrimidin-2-yl)amino]propanamide
CID 106170845
1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol
CID 113434396
2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol
CID 104626204
4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol
CID 80851148
3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
CID 66106875
2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol
CID 62498634
3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol
CID 66092473
N-but-2-ynyl-5-nitropyrimidin-2-amine
CID 104626226

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol?
The IUPAC name of 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol (CID 66107756) is 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol.
What is the SMILES notation for 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol?
The canonical SMILES for 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol is CC(CCO)CNc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol?
The InChIKey is UUHRWQDRPBDMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-7(2-3-14)4-10-9-11-5-8(6-12-9)13(15)16/h5-7,14H,2-4H2,1H3,(H,10,11,12).
What are the key properties of 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol?
3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol has a molecular weight of 226.24 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol is sourced from PubChem (CID 66107756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).