3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol

C9H13ClN4O4 — CID 106162487

IUPAC3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)Nc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H13ClN4O4/c1-18-4-6(2-3-15)13-9-7(14(16)17)8(10)11-5-12-9/h5-6,15H,2-4H2,1H3,(H,11,12,13)
InChIKeyQSAZIARRRYZOCE-UHFFFAOYSA-N
MW276.68 g/mol
LogP0.85
Rot. Bonds7

About 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol

3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol (PubChem CID 106162487) has the molecular formula C9H13ClN4O4 and a molecular weight of 276.68 g/mol. Its IUPAC name is 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol
PubChem CID106162487
Molecular FormulaC9H13ClN4O4
Molecular Weight276.68 g/mol
Exact Mass276.06
IUPAC Name3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)Nc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H13ClN4O4/c1-18-4-6(2-3-15)13-9-7(14(16)17)8(10)11-5-12-9/h5-6,15H,2-4H2,1H3,(H,11,12,13)
InChIKeyQSAZIARRRYZOCE-UHFFFAOYSA-N
XLogP0.85
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 50.85
H-Bond Donors ≤ 52
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

3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol
CID 106162464
methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate
CID 114284007
4-N-(1-methoxybutan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80837681
6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106158109
2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol
CID 62505223
6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine
CID 62100858
6-chloro-N-(1-cyclopropylbutan-2-yl)-5-nitropyrimidin-4-amine
CID 63995169
6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine
CID 55035621
4-methoxy-3-[(6-methoxy-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 106157692
4-chloro-6-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrimidine-5-carbaldehyde
CID 106192408
2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]-3-methoxypropan-1-ol
CID 106192405
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol?
The IUPAC name of 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol (CID 106162487) is 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol.
What is the SMILES notation for 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol?
The canonical SMILES for 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol is COCC(CCO)Nc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol?
The InChIKey is QSAZIARRRYZOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O4/c1-18-4-6(2-3-15)13-9-7(14(16)17)8(10)11-5-12-9/h5-6,15H,2-4H2,1H3,(H,11,12,13).
What are the key properties of 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol?
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol has a molecular weight of 276.68 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol is sourced from PubChem (CID 106162487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).