3-(furan-2-yl)-3-[(5-nitropyrimidin-2-yl)amino]propan-1-ol

C11H12N4O4 — CID 133490903

IUPAC3-(furan-2-yl)-3-[(5-nitropyrimidin-2-yl)amino]propan-1-ol
SMILESO=[N+]([O-])c1cnc(NC(CCO)c2ccco2)nc1
InChIInChI=1S/C11H12N4O4/c16-4-3-9(10-2-1-5-19-10)14-11-12-6-8(7-13-11)15(17)18/h1-2,5-7,9,16H,3-4H2,(H,12,13,14)
InChIKeyODFRREDLYFOCGP-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.51
Rot. Bonds6

About 3-(furan-2-yl)-3-[(5-nitropyrimidin-2-yl)amino]propan-1-ol

3-(furan-2-yl)-3-[(5-nitropyrimidin-2-yl)amino]propan-1-ol (PubChem CID 133490903) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 3-(furan-2-yl)-3-[(5-nitropyrimidin-2-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-(furan-2-yl)-3-[(5-nitropyrimidin-2-yl)amino]propan-1-ol
PubChem CID133490903
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name3-(furan-2-yl)-3-[(5-nitropyrimidin-2-yl)amino]propan-1-ol
SMILESO=[N+]([O-])c1cnc(NC(CCO)c2ccco2)nc1
InChIInChI=1S/C11H12N4O4/c16-4-3-9(10-2-1-5-19-10)14-11-12-6-8(7-13-11)15(17)18/h1-2,5-7,9,16H,3-4H2,(H,12,13,14)
InChIKeyODFRREDLYFOCGP-UHFFFAOYSA-N
XLogP1.51
TPSA114.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.51
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-anilino-3-(furan-2-yl)propan-1-ol
CID 83821736
3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol
CID 133490789
2-fluoro-N-[1-(furan-2-yl)-3-hydroxypropyl]-4-nitrobenzamide
CID 122144112
3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 66107756
3-(furan-2-yl)-3-(pyrido[2,3-b]pyrazin-6-ylamino)propan-1-ol
CID 133493774
N-[1-(furan-2-yl)propyl]-4-nitroaniline
CID 62633798
N-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine
CID 133467239
N-(3-methylbutan-2-yl)-5-nitropyrimidin-2-amine
CID 61146099
3-(furan-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-1-ol
CID 133490659
3-(furan-2-yl)-3-(propylamino)propan-1-ol
CID 64814709
3-(furan-2-yl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]propan-1-ol
CID 133490778
3-(furan-2-yl)-3-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]propan-1-ol
CID 133490784

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-3-[(5-nitropyrimidin-2-yl)amino]propan-1-ol?
The IUPAC name of 3-(furan-2-yl)-3-[(5-nitropyrimidin-2-yl)amino]propan-1-ol (CID 133490903) is 3-(furan-2-yl)-3-[(5-nitropyrimidin-2-yl)amino]propan-1-ol.
What is the SMILES notation for 3-(furan-2-yl)-3-[(5-nitropyrimidin-2-yl)amino]propan-1-ol?
The canonical SMILES for 3-(furan-2-yl)-3-[(5-nitropyrimidin-2-yl)amino]propan-1-ol is O=[N+]([O-])c1cnc(NC(CCO)c2ccco2)nc1.
What is the InChIKey of 3-(furan-2-yl)-3-[(5-nitropyrimidin-2-yl)amino]propan-1-ol?
The InChIKey is ODFRREDLYFOCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c16-4-3-9(10-2-1-5-19-10)14-11-12-6-8(7-13-11)15(17)18/h1-2,5-7,9,16H,3-4H2,(H,12,13,14).
What are the key properties of 3-(furan-2-yl)-3-[(5-nitropyrimidin-2-yl)amino]propan-1-ol?
3-(furan-2-yl)-3-[(5-nitropyrimidin-2-yl)amino]propan-1-ol has a molecular weight of 264.24 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-3-[(5-nitropyrimidin-2-yl)amino]propan-1-ol is sourced from PubChem (CID 133490903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).