1-[(6-amino-5-nitropyrimidin-4-yl)amino]propan-2-ol

C7H11N5O3 — CID 3438067

IUPAC1-[(6-amino-5-nitropyrimidin-4-yl)amino]propan-2-ol
SMILESCC(O)CNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C7H11N5O3/c1-4(13)2-9-7-5(12(14)15)6(8)10-3-11-7/h3-4,13H,2H2,1H3,(H3,8,9,10,11)
InChIKeyQHEOJQONUJJSCZ-UHFFFAOYSA-N
MW213.20 g/mol
LogP-0.24
Rot. Bonds4

About 1-[(6-amino-5-nitropyrimidin-4-yl)amino]propan-2-ol

1-[(6-amino-5-nitropyrimidin-4-yl)amino]propan-2-ol (PubChem CID 3438067) has the molecular formula C7H11N5O3 and a molecular weight of 213.20 g/mol. Its IUPAC name is 1-[(6-amino-5-nitropyrimidin-4-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(6-amino-5-nitropyrimidin-4-yl)amino]propan-2-ol
PubChem CID3438067
Molecular FormulaC7H11N5O3
Molecular Weight213.20 g/mol
Exact Mass213.09
IUPAC Name1-[(6-amino-5-nitropyrimidin-4-yl)amino]propan-2-ol
SMILESCC(O)CNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C7H11N5O3/c1-4(13)2-9-7-5(12(14)15)6(8)10-3-11-7/h3-4,13H,2H2,1H3,(H3,8,9,10,11)
InChIKeyQHEOJQONUJJSCZ-UHFFFAOYSA-N
XLogP-0.24
TPSA127.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 5-0.24
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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Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-5-nitropyrimidin-4-yl)amino]propan-2-ol?
The IUPAC name of 1-[(6-amino-5-nitropyrimidin-4-yl)amino]propan-2-ol (CID 3438067) is 1-[(6-amino-5-nitropyrimidin-4-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[(6-amino-5-nitropyrimidin-4-yl)amino]propan-2-ol?
The canonical SMILES for 1-[(6-amino-5-nitropyrimidin-4-yl)amino]propan-2-ol is CC(O)CNc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 1-[(6-amino-5-nitropyrimidin-4-yl)amino]propan-2-ol?
The InChIKey is QHEOJQONUJJSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O3/c1-4(13)2-9-7-5(12(14)15)6(8)10-3-11-7/h3-4,13H,2H2,1H3,(H3,8,9,10,11).
What are the key properties of 1-[(6-amino-5-nitropyrimidin-4-yl)amino]propan-2-ol?
1-[(6-amino-5-nitropyrimidin-4-yl)amino]propan-2-ol has a molecular weight of 213.20 g/mol, XLogP of -0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-5-nitropyrimidin-4-yl)amino]propan-2-ol is sourced from PubChem (CID 3438067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).