pyridine-3-carbonyl pyrimidine-5-carboxylate

C11H7N3O3 — CID 144515193

IUPACpyridine-3-carbonyl pyrimidine-5-carboxylate
SMILESO=C(OC(=O)c1cncnc1)c1cccnc1
InChIInChI=1S/C11H7N3O3/c15-10(8-2-1-3-12-4-8)17-11(16)9-5-13-7-14-6-9/h1-7H
InChIKeyMJNVSTSALQQYRQ-UHFFFAOYSA-N
MW229.20 g/mol
LogP0.87
Rot. Bonds2

About pyridine-3-carbonyl pyrimidine-5-carboxylate

pyridine-3-carbonyl pyrimidine-5-carboxylate (PubChem CID 144515193) has the molecular formula C11H7N3O3 and a molecular weight of 229.20 g/mol. Its IUPAC name is pyridine-3-carbonyl pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepyridine-3-carbonyl pyrimidine-5-carboxylate
PubChem CID144515193
Molecular FormulaC11H7N3O3
Molecular Weight229.20 g/mol
Exact Mass229.05
IUPAC Namepyridine-3-carbonyl pyrimidine-5-carboxylate
SMILESO=C(OC(=O)c1cncnc1)c1cccnc1
InChIInChI=1S/C11H7N3O3/c15-10(8-2-1-3-12-4-8)17-11(16)9-5-13-7-14-6-9/h1-7H
InChIKeyMJNVSTSALQQYRQ-UHFFFAOYSA-N
XLogP0.87
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
hydroxycarbamoyl pyridine-3-carboxylate
CID 91185669
(111C)methyl pyridine-3-carboxylate
CID 11309537
hydrazinyl pyridine-3-carboxylate
CID 22603598
CID 22254315
CID 22254315
methylsulfanyl pyridine-3-carboxylate
CID 143338769
pent-4-enoyl pyridine-3-carboxylate
CID 175164052
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
dodecanoyl pyridine-3-carboxylate
CID 23450156
[(E)-1-phenylpropylideneamino] pyridine-3-carboxylate
CID 10106353

Frequently Asked Questions

What is the IUPAC name of pyridine-3-carbonyl pyrimidine-5-carboxylate?
The IUPAC name of pyridine-3-carbonyl pyrimidine-5-carboxylate (CID 144515193) is pyridine-3-carbonyl pyrimidine-5-carboxylate.
What is the SMILES notation for pyridine-3-carbonyl pyrimidine-5-carboxylate?
The canonical SMILES for pyridine-3-carbonyl pyrimidine-5-carboxylate is O=C(OC(=O)c1cncnc1)c1cccnc1.
What is the InChIKey of pyridine-3-carbonyl pyrimidine-5-carboxylate?
The InChIKey is MJNVSTSALQQYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3/c15-10(8-2-1-3-12-4-8)17-11(16)9-5-13-7-14-6-9/h1-7H.
What are the key properties of pyridine-3-carbonyl pyrimidine-5-carboxylate?
pyridine-3-carbonyl pyrimidine-5-carboxylate has a molecular weight of 229.20 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine-3-carbonyl pyrimidine-5-carboxylate is sourced from PubChem (CID 144515193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).