benzoic acid;pyrimidine-4-carboxamide

C12H11N3O3 — CID 174949341

IUPACbenzoic acid;pyrimidine-4-carboxamide
SMILESNC(=O)c1ccncn1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C5H5N3O/c8-7(9)6-4-2-1-3-5-6;6-5(9)4-1-2-7-3-8-4/h1-5H,(H,8,9);1-3H,(H2,6,9)
InChIKeyZINXCTPMGFGJBU-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.96
Rot. Bonds2

About benzoic acid;pyrimidine-4-carboxamide

benzoic acid;pyrimidine-4-carboxamide (PubChem CID 174949341) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is benzoic acid;pyrimidine-4-carboxamide.

Molecular Properties

Compound Namebenzoic acid;pyrimidine-4-carboxamide
PubChem CID174949341
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Namebenzoic acid;pyrimidine-4-carboxamide
SMILESNC(=O)c1ccncn1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C5H5N3O/c8-7(9)6-4-2-1-3-5-6;6-5(9)4-1-2-7-3-8-4/h1-5H,(H,8,9);1-3H,(H2,6,9)
InChIKeyZINXCTPMGFGJBU-UHFFFAOYSA-N
XLogP0.96
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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benzoic acid;pyridine-2-carboxamide
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2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone
CID 137238629
benzamide;pyridine-4-carboxamide
CID 175267661
benzamide;pyrazine
CID 67119172
sodium;benzamide;benzoic acid;hydride
CID 175327257
benzoic acid;4-deuteriopyrimidine
CID 175876657
pyridine-2-carboxylic acid;pyridine-4-carboxylic acid
CID 70268469
benzoic acid;methanamine
CID 158244769
benzoic acid;formonitrile
CID 68717416
CID 87293530
CID 87293530
benzoic acid;trihydrate
CID 157398339

Frequently Asked Questions

What is the IUPAC name of benzoic acid;pyrimidine-4-carboxamide?
The IUPAC name of benzoic acid;pyrimidine-4-carboxamide (CID 174949341) is benzoic acid;pyrimidine-4-carboxamide.
What is the SMILES notation for benzoic acid;pyrimidine-4-carboxamide?
The canonical SMILES for benzoic acid;pyrimidine-4-carboxamide is NC(=O)c1ccncn1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;pyrimidine-4-carboxamide?
The InChIKey is ZINXCTPMGFGJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C5H5N3O/c8-7(9)6-4-2-1-3-5-6;6-5(9)4-1-2-7-3-8-4/h1-5H,(H,8,9);1-3H,(H2,6,9).
What are the key properties of benzoic acid;pyrimidine-4-carboxamide?
benzoic acid;pyrimidine-4-carboxamide has a molecular weight of 245.24 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;pyrimidine-4-carboxamide is sourced from PubChem (CID 174949341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).