2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid

C14H13N3O2 — CID 82299175

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCc3ccccc3C2)nc1
InChIInChI=1S/C14H13N3O2/c18-13(19)12-7-15-14(16-8-12)17-6-5-10-3-1-2-4-11(10)9-17/h1-4,7-8H,5-6,9H2,(H,18,19)
InChIKeyGXMJBCRLDVMATD-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.74
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid

2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid (PubChem CID 82299175) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid
PubChem CID82299175
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCc3ccccc3C2)nc1
InChIInChI=1S/C14H13N3O2/c18-13(19)12-7-15-14(16-8-12)17-6-5-10-3-1-2-4-11(10)9-17/h1-4,7-8H,5-6,9H2,(H,18,19)
InChIKeyGXMJBCRLDVMATD-UHFFFAOYSA-N
XLogP1.74
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 115620482
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-phenylpyrimidine-5-carboxamide
CID 109259769
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxamide
CID 109250307
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylpyrimidine-5-carboxamide
CID 109258326
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylphenyl)pyrimidine-5-carboxamide
CID 109259767
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
CID 109259793
4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid
CID 63077022
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyrimidine-5-carboxylic acid
CID 42669944
(2-morpholin-4-ylpyrimidin-5-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 157018229
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyridine-3-carboxylic acid
CID 102545800
5-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylic acid
CID 82487874
ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate
CID 6472680

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid (CID 82299175) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCc3ccccc3C2)nc1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid?
The InChIKey is GXMJBCRLDVMATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c18-13(19)12-7-15-14(16-8-12)17-6-5-10-3-1-2-4-11(10)9-17/h1-4,7-8H,5-6,9H2,(H,18,19).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid?
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid has a molecular weight of 255.28 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82299175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).