4-(6-amino-5-nitropyrimidin-4-yl)morpholine-2-carbonitrile

C9H10N6O3 — CID 80850134

IUPAC4-(6-amino-5-nitropyrimidin-4-yl)morpholine-2-carbonitrile
SMILESN#CC1CN(c2ncnc(N)c2[N+](=O)[O-])CCO1
InChIInChI=1S/C9H10N6O3/c10-3-6-4-14(1-2-18-6)9-7(15(16)17)8(11)12-5-13-9/h5-6H,1-2,4H2,(H2,11,12,13)
InChIKeyYNQVTLWYTJJZSB-UHFFFAOYSA-N
MW250.22 g/mol
LogP-0.30
Rot. Bonds2

About 4-(6-amino-5-nitropyrimidin-4-yl)morpholine-2-carbonitrile

4-(6-amino-5-nitropyrimidin-4-yl)morpholine-2-carbonitrile (PubChem CID 80850134) has the molecular formula C9H10N6O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is 4-(6-amino-5-nitropyrimidin-4-yl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(6-amino-5-nitropyrimidin-4-yl)morpholine-2-carbonitrile
PubChem CID80850134
Molecular FormulaC9H10N6O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC Name4-(6-amino-5-nitropyrimidin-4-yl)morpholine-2-carbonitrile
SMILESN#CC1CN(c2ncnc(N)c2[N+](=O)[O-])CCO1
InChIInChI=1S/C9H10N6O3/c10-3-6-4-14(1-2-18-6)9-7(15(16)17)8(11)12-5-13-9/h5-6H,1-2,4H2,(H2,11,12,13)
InChIKeyYNQVTLWYTJJZSB-UHFFFAOYSA-N
XLogP-0.30
TPSA131.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-(6-amino-5-nitropyrimidin-4-yl)morpholine-2-carbonitrile?
The IUPAC name of 4-(6-amino-5-nitropyrimidin-4-yl)morpholine-2-carbonitrile (CID 80850134) is 4-(6-amino-5-nitropyrimidin-4-yl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(6-amino-5-nitropyrimidin-4-yl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(6-amino-5-nitropyrimidin-4-yl)morpholine-2-carbonitrile is N#CC1CN(c2ncnc(N)c2[N+](=O)[O-])CCO1.
What is the InChIKey of 4-(6-amino-5-nitropyrimidin-4-yl)morpholine-2-carbonitrile?
The InChIKey is YNQVTLWYTJJZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O3/c10-3-6-4-14(1-2-18-6)9-7(15(16)17)8(11)12-5-13-9/h5-6H,1-2,4H2,(H2,11,12,13).
What are the key properties of 4-(6-amino-5-nitropyrimidin-4-yl)morpholine-2-carbonitrile?
4-(6-amino-5-nitropyrimidin-4-yl)morpholine-2-carbonitrile has a molecular weight of 250.22 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-5-nitropyrimidin-4-yl)morpholine-2-carbonitrile is sourced from PubChem (CID 80850134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).