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

C8H13N5O3 — CID 52992955

IUPAC2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol
SMILESCCC(CO)Nc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C8H13N5O3/c1-2-5(4-14)11-8-10-3-6(13(15)16)7(9)12-8/h3,5,14H,2,4H2,1H3,(H3,9,10,11,12)
InChIKeyAKZLSWXGYBUTOL-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.15
Rot. Bonds5

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

2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol (PubChem CID 52992955) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol.

Molecular Properties

Compound Name2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol
PubChem CID52992955
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Name2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol
SMILESCCC(CO)Nc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C8H13N5O3/c1-2-5(4-14)11-8-10-3-6(13(15)16)7(9)12-8/h3,5,14H,2,4H2,1H3,(H3,9,10,11,12)
InChIKeyAKZLSWXGYBUTOL-UHFFFAOYSA-N
XLogP0.15
TPSA127.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.15
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

5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol
CID 95342169
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
CID 95346615
2-[(6-amino-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79827629
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 113420641
4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid
CID 122064259
2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 71976838
2-[(5-methyl-4-nitro-2-pyridinyl)amino]butan-1-ol
CID 83269513
(2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol
CID 97248819
(2S)-2-[(5-nitro-2-pyridinyl)amino]butan-1-ol
CID 28852088
2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine
CID 133293077
2-[(6-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 69321388

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol?
The IUPAC name of 2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol (CID 52992955) is 2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol.
What is the SMILES notation for 2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol?
The canonical SMILES for 2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol is CCC(CO)Nc1ncc([N+](=O)[O-])c(N)n1.
What is the InChIKey of 2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol?
The InChIKey is AKZLSWXGYBUTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c1-2-5(4-14)11-8-10-3-6(13(15)16)7(9)12-8/h3,5,14H,2,4H2,1H3,(H3,9,10,11,12).
What are the key properties of 2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol?
2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol has a molecular weight of 227.22 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol is sourced from PubChem (CID 52992955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).