4-[(3-oxo-1H-isoindol-2-yl)methyl]pyrimidine-5-carboxylic acid

C14H11N3O3 — CID 102973923

IUPAC4-[(3-oxo-1H-isoindol-2-yl)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CN1Cc2ccccc2C1=O
InChIInChI=1S/C14H11N3O3/c18-13-10-4-2-1-3-9(10)6-17(13)7-12-11(14(19)20)5-15-8-16-12/h1-5,8H,6-7H2,(H,19,20)
InChIKeyJMQVLRJCPCDWPS-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.33
Rot. Bonds3

About 4-[(3-oxo-1H-isoindol-2-yl)methyl]pyrimidine-5-carboxylic acid

4-[(3-oxo-1H-isoindol-2-yl)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102973923) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-[(3-oxo-1H-isoindol-2-yl)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-oxo-1H-isoindol-2-yl)methyl]pyrimidine-5-carboxylic acid
PubChem CID102973923
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name4-[(3-oxo-1H-isoindol-2-yl)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CN1Cc2ccccc2C1=O
InChIInChI=1S/C14H11N3O3/c18-13-10-4-2-1-3-9(10)6-17(13)7-12-11(14(19)20)5-15-8-16-12/h1-5,8H,6-7H2,(H,19,20)
InChIKeyJMQVLRJCPCDWPS-UHFFFAOYSA-N
XLogP1.33
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
CID 43625924
2-(pyrimidin-4-ylmethyl)-3H-isoindol-1-one
CID 158240536
2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]furan-3-carboxylic acid
CID 43625930
4-[(4-phenylpyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973952
5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 18870951
4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974511
4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973880
5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid
CID 80730805
2-(aminomethyl)-3H-isoindol-1-one
CID 143012246
4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974062
4-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974030
2-[(4-aminophenyl)methyl]-3H-isoindol-1-one
CID 171099750

Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-1H-isoindol-2-yl)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3-oxo-1H-isoindol-2-yl)methyl]pyrimidine-5-carboxylic acid (CID 102973923) is 4-[(3-oxo-1H-isoindol-2-yl)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-oxo-1H-isoindol-2-yl)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3-oxo-1H-isoindol-2-yl)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CN1Cc2ccccc2C1=O.
What is the InChIKey of 4-[(3-oxo-1H-isoindol-2-yl)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is JMQVLRJCPCDWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c18-13-10-4-2-1-3-9(10)6-17(13)7-12-11(14(19)20)5-15-8-16-12/h1-5,8H,6-7H2,(H,19,20).
What are the key properties of 4-[(3-oxo-1H-isoindol-2-yl)methyl]pyrimidine-5-carboxylic acid?
4-[(3-oxo-1H-isoindol-2-yl)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 269.26 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-1H-isoindol-2-yl)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).