6-(7-chloro-2-cyclopropyl-1,3-dihydroisoindol-5-yl)pyrimidine-4-carboxylic acid

C16H14ClN3O2 — CID 71285254

IUPAC6-(7-chloro-2-cyclopropyl-1,3-dihydroisoindol-5-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Cl)c3c(c2)CN(C2CC2)C3)ncn1
InChIInChI=1S/C16H14ClN3O2/c17-13-4-9(14-5-15(16(21)22)19-8-18-14)3-10-6-20(7-12(10)13)11-1-2-11/h3-5,8,11H,1-2,6-7H2,(H,21,22)
InChIKeyUJWQTZGUQWSJQV-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.97
Rot. Bonds3

About 6-(7-chloro-2-cyclopropyl-1,3-dihydroisoindol-5-yl)pyrimidine-4-carboxylic acid

6-(7-chloro-2-cyclopropyl-1,3-dihydroisoindol-5-yl)pyrimidine-4-carboxylic acid (PubChem CID 71285254) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 6-(7-chloro-2-cyclopropyl-1,3-dihydroisoindol-5-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(7-chloro-2-cyclopropyl-1,3-dihydroisoindol-5-yl)pyrimidine-4-carboxylic acid
PubChem CID71285254
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name6-(7-chloro-2-cyclopropyl-1,3-dihydroisoindol-5-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Cl)c3c(c2)CN(C2CC2)C3)ncn1
InChIInChI=1S/C16H14ClN3O2/c17-13-4-9(14-5-15(16(21)22)19-8-18-14)3-10-6-20(7-12(10)13)11-1-2-11/h3-5,8,11H,1-2,6-7H2,(H,21,22)
InChIKeyUJWQTZGUQWSJQV-UHFFFAOYSA-N
XLogP2.97
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-cyclopropyl-6-(6-methylpyrimidin-4-yl)-1,3-dihydroisoindole
CID 126705626
6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid
CID 162772506
6-[3-chloro-4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxylic acid
CID 71282739
6-(7-chloro-3H-benzimidazol-5-yl)pyrimidine-4-carboxylic acid
CID 71285522
6-(8-chloroimidazo[1,2-a]pyridin-6-yl)pyrimidine-4-carboxylic acid
CID 71282842
6-(3,5-difluorophenyl)pyrimidine-4-carboxylic acid
CID 117000642
6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid
CID 71282615
(4-aminopiperidin-1-yl)-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]methanone
CID 71292463
[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 123984314
6-(3-chloro-4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid;pyrimidine-4-carboxylic acid;hydrochloride
CID 159383069
6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
CID 71282758
sodium 6-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)pyrimidine-4-carboxylate
CID 140735625

Frequently Asked Questions

What is the IUPAC name of 6-(7-chloro-2-cyclopropyl-1,3-dihydroisoindol-5-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(7-chloro-2-cyclopropyl-1,3-dihydroisoindol-5-yl)pyrimidine-4-carboxylic acid (CID 71285254) is 6-(7-chloro-2-cyclopropyl-1,3-dihydroisoindol-5-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(7-chloro-2-cyclopropyl-1,3-dihydroisoindol-5-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(7-chloro-2-cyclopropyl-1,3-dihydroisoindol-5-yl)pyrimidine-4-carboxylic acid is O=C(O)c1cc(-c2cc(Cl)c3c(c2)CN(C2CC2)C3)ncn1.
What is the InChIKey of 6-(7-chloro-2-cyclopropyl-1,3-dihydroisoindol-5-yl)pyrimidine-4-carboxylic acid?
The InChIKey is UJWQTZGUQWSJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c17-13-4-9(14-5-15(16(21)22)19-8-18-14)3-10-6-20(7-12(10)13)11-1-2-11/h3-5,8,11H,1-2,6-7H2,(H,21,22).
What are the key properties of 6-(7-chloro-2-cyclopropyl-1,3-dihydroisoindol-5-yl)pyrimidine-4-carboxylic acid?
6-(7-chloro-2-cyclopropyl-1,3-dihydroisoindol-5-yl)pyrimidine-4-carboxylic acid has a molecular weight of 315.76 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-chloro-2-cyclopropyl-1,3-dihydroisoindol-5-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 71285254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).