1-[1-[(4-amino-5-nitropyrimidin-2-yl)amino]propan-2-yl]piperidin-2-one

C12H18N6O3 — CID 91651741

IUPAC1-[1-[(4-amino-5-nitropyrimidin-2-yl)amino]propan-2-yl]piperidin-2-one
SMILESCC(CNc1ncc([N+](=O)[O-])c(N)n1)N1CCCCC1=O
InChIInChI=1S/C12H18N6O3/c1-8(17-5-3-2-4-10(17)19)6-14-12-15-7-9(18(20)21)11(13)16-12/h7-8H,2-6H2,1H3,(H3,13,14,15,16)
InChIKeyQAUGRIQXSLDKQX-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.78
Rot. Bonds5

About 1-[1-[(4-amino-5-nitropyrimidin-2-yl)amino]propan-2-yl]piperidin-2-one

1-[1-[(4-amino-5-nitropyrimidin-2-yl)amino]propan-2-yl]piperidin-2-one (PubChem CID 91651741) has the molecular formula C12H18N6O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[1-[(4-amino-5-nitropyrimidin-2-yl)amino]propan-2-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[1-[(4-amino-5-nitropyrimidin-2-yl)amino]propan-2-yl]piperidin-2-one
PubChem CID91651741
Molecular FormulaC12H18N6O3
Molecular Weight294.31 g/mol
Exact Mass294.14
IUPAC Name1-[1-[(4-amino-5-nitropyrimidin-2-yl)amino]propan-2-yl]piperidin-2-one
SMILESCC(CNc1ncc([N+](=O)[O-])c(N)n1)N1CCCCC1=O
InChIInChI=1S/C12H18N6O3/c1-8(17-5-3-2-4-10(17)19)6-14-12-15-7-9(18(20)21)11(13)16-12/h7-8H,2-6H2,1H3,(H3,13,14,15,16)
InChIKeyQAUGRIQXSLDKQX-UHFFFAOYSA-N
XLogP0.78
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.78
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-amino-5-nitropyrimidin-2-yl)amino]propan-2-yl]piperidin-2-one?
The IUPAC name of 1-[1-[(4-amino-5-nitropyrimidin-2-yl)amino]propan-2-yl]piperidin-2-one (CID 91651741) is 1-[1-[(4-amino-5-nitropyrimidin-2-yl)amino]propan-2-yl]piperidin-2-one.
What is the SMILES notation for 1-[1-[(4-amino-5-nitropyrimidin-2-yl)amino]propan-2-yl]piperidin-2-one?
The canonical SMILES for 1-[1-[(4-amino-5-nitropyrimidin-2-yl)amino]propan-2-yl]piperidin-2-one is CC(CNc1ncc([N+](=O)[O-])c(N)n1)N1CCCCC1=O.
What is the InChIKey of 1-[1-[(4-amino-5-nitropyrimidin-2-yl)amino]propan-2-yl]piperidin-2-one?
The InChIKey is QAUGRIQXSLDKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O3/c1-8(17-5-3-2-4-10(17)19)6-14-12-15-7-9(18(20)21)11(13)16-12/h7-8H,2-6H2,1H3,(H3,13,14,15,16).
What are the key properties of 1-[1-[(4-amino-5-nitropyrimidin-2-yl)amino]propan-2-yl]piperidin-2-one?
1-[1-[(4-amino-5-nitropyrimidin-2-yl)amino]propan-2-yl]piperidin-2-one has a molecular weight of 294.31 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-amino-5-nitropyrimidin-2-yl)amino]propan-2-yl]piperidin-2-one is sourced from PubChem (CID 91651741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).