6-(3-chlorophenyl)pyrimidine-4-carboxylic acid;1-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-hydroxyiminobutan-1-one;5-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-methyl-1,2,4-oxadiazole

C38H28Cl3N9O5 — CID 158063159

IUPAC6-(3-chlorophenyl)pyrimidine-4-carboxylic acid;1-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-hydroxyiminobutan-1-one;5-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-methyl-1,2,4-oxadiazole
SMILESCC(CC(=O)c1cc(-c2cccc(Cl)c2)ncn1)=NO.Cc1noc(-c2cc(-c3cccc(Cl)c3)ncn2)n1.O=C(O)c1cc(-c2cccc(Cl)c2)ncn1
InChIInChI=1S/C14H12ClN3O2.C13H9ClN4O.C11H7ClN2O2/c1-9(18-20)5-14(19)13-7-12(16-8-17-13)10-3-2-4-11(15)6-10;1-8-17-13(19-18-8)12-6-11(15-7-16-12)9-3-2-4-10(14)5-9;12-8-3-1-2-7(4-8)9-5-10(11(15)16)14-6-13-9/h2-4,6-8,20H,5H2,1H3;2-7H,1H3;1-6H,(H,15,16)
InChIKeyFKWZWUHVNNZGGQ-UHFFFAOYSA-N
MW797.06 g/mol
LogP8.87
Rot. Bonds8

About 6-(3-chlorophenyl)pyrimidine-4-carboxylic acid;1-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-hydroxyiminobutan-1-one;5-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-methyl-1,2,4-oxadiazole

6-(3-chlorophenyl)pyrimidine-4-carboxylic acid;1-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-hydroxyiminobutan-1-one;5-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 158063159) has the molecular formula C38H28Cl3N9O5 and a molecular weight of 797.06 g/mol. Its IUPAC name is 6-(3-chlorophenyl)pyrimidine-4-carboxylic acid;1-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-hydroxyiminobutan-1-one;5-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name6-(3-chlorophenyl)pyrimidine-4-carboxylic acid;1-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-hydroxyiminobutan-1-one;5-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID158063159
Molecular FormulaC38H28Cl3N9O5
Molecular Weight797.06 g/mol
Exact Mass795.13
IUPAC Name6-(3-chlorophenyl)pyrimidine-4-carboxylic acid;1-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-hydroxyiminobutan-1-one;5-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-methyl-1,2,4-oxadiazole
SMILESCC(CC(=O)c1cc(-c2cccc(Cl)c2)ncn1)=NO.Cc1noc(-c2cc(-c3cccc(Cl)c3)ncn2)n1.O=C(O)c1cc(-c2cccc(Cl)c2)ncn1
InChIInChI=1S/C14H12ClN3O2.C13H9ClN4O.C11H7ClN2O2/c1-9(18-20)5-14(19)13-7-12(16-8-17-13)10-3-2-4-11(15)6-10;1-8-17-13(19-18-8)12-6-11(15-7-16-12)9-3-2-4-10(14)5-9;12-8-3-1-2-7(4-8)9-5-10(11(15)16)14-6-13-9/h2-4,6-8,20H,5H2,1H3;2-7H,1H3;1-6H,(H,15,16)
InChIKeyFKWZWUHVNNZGGQ-UHFFFAOYSA-N
XLogP8.87
TPSA203.22 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.06
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3-chlorophenyl)-N-(1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 44634187
6-(3-chlorophenyl)-N-methylsulfinylpyrimidine-4-carboxamide
CID 123262355
6-(3-chlorophenyl)-N-pyridin-2-ylpyrimidine-4-carboxamide
CID 44634057
6-(3-chlorophenyl)-N-[(1R)-1-phenylethyl]pyrimidine-4-carboxamide
CID 44634188
6-(3-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide
CID 67218065
bis(1-[6-(3-chlorophenyl)pyrimidin-4-yl]-2-pyridin-3-ylethanone);hydrochloride
CID 160624132
2-(4-chlorophenyl)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetamide
CID 46266992
2-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine-4-carboxylic acid
CID 58252537
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 33202259
2-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 27211176
5-[(3-chlorophenyl)methylamino]-6-methylpyridine-2-carboxylic acid
CID 12640232
4-(3-bromophenyl)-6-chloropyrimidine;6-(3-bromophenyl)pyrimidine-4-carbonitrile;6-(3-bromophenyl)pyrimidine-4-carboxylic acid;(3-chlorophenyl)boronic acid;4,6-dichloropyrimidine
CID 159818172

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)pyrimidine-4-carboxylic acid;1-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-hydroxyiminobutan-1-one;5-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 6-(3-chlorophenyl)pyrimidine-4-carboxylic acid;1-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-hydroxyiminobutan-1-one;5-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-methyl-1,2,4-oxadiazole (CID 158063159) is 6-(3-chlorophenyl)pyrimidine-4-carboxylic acid;1-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-hydroxyiminobutan-1-one;5-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 6-(3-chlorophenyl)pyrimidine-4-carboxylic acid;1-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-hydroxyiminobutan-1-one;5-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 6-(3-chlorophenyl)pyrimidine-4-carboxylic acid;1-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-hydroxyiminobutan-1-one;5-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-methyl-1,2,4-oxadiazole is CC(CC(=O)c1cc(-c2cccc(Cl)c2)ncn1)=NO.Cc1noc(-c2cc(-c3cccc(Cl)c3)ncn2)n1.O=C(O)c1cc(-c2cccc(Cl)c2)ncn1.
What is the InChIKey of 6-(3-chlorophenyl)pyrimidine-4-carboxylic acid;1-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-hydroxyiminobutan-1-one;5-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is FKWZWUHVNNZGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2.C13H9ClN4O.C11H7ClN2O2/c1-9(18-20)5-14(19)13-7-12(16-8-17-13)10-3-2-4-11(15)6-10;1-8-17-13(19-18-8)12-6-11(15-7-16-12)9-3-2-4-10(14)5-9;12-8-3-1-2-7(4-8)9-5-10(11(15)16)14-6-13-9/h2-4,6-8,20H,5H2,1H3;2-7H,1H3;1-6H,(H,15,16).
What are the key properties of 6-(3-chlorophenyl)pyrimidine-4-carboxylic acid;1-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-hydroxyiminobutan-1-one;5-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-methyl-1,2,4-oxadiazole?
6-(3-chlorophenyl)pyrimidine-4-carboxylic acid;1-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-hydroxyiminobutan-1-one;5-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 797.06 g/mol, XLogP of 8.87, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)pyrimidine-4-carboxylic acid;1-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-hydroxyiminobutan-1-one;5-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 158063159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).