2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid

C15H13N3O3 — CID 117212978

IUPAC2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C15H13N3O3/c19-14(13-16-7-5-12(17-13)15(20)21)18-8-6-10-3-1-2-4-11(10)9-18/h1-5,7H,6,8-9H2,(H,20,21)
InChIKeyXJLVBIAOPHJUAP-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.37
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid

2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid (PubChem CID 117212978) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid
PubChem CID117212978
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C15H13N3O3/c19-14(13-16-7-5-12(17-13)15(20)21)18-8-6-10-3-1-2-4-11(10)9-18/h1-5,7H,6,8-9H2,(H,20,21)
InChIKeyXJLVBIAOPHJUAP-UHFFFAOYSA-N
XLogP1.37
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(pyrrolidine-1-carbonyl)pyrimidine-4-carboxylic acid
CID 117212993
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylic acid
CID 43414633
(4-anilino-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109213775
3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-phenylethylamino)pyrimidin-4-yl]methanone
CID 109304723
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid
CID 117218050
3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-(N-methylanilino)pyrimidin-4-yl]methanone
CID 109330622
3,4-dihydro-1H-isoquinolin-2-yl(pyridazin-3-yl)methanone
CID 110852369
3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone
CID 109308124
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone
CID 109305505
3,4-dihydro-1H-isoquinolin-2-yl-(3-fluoro-2-pyridinyl)methanone
CID 110474832
(5-amino-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 81319420

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid (CID 117212978) is 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid?
The InChIKey is XJLVBIAOPHJUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c19-14(13-16-7-5-12(17-13)15(20)21)18-8-6-10-3-1-2-4-11(10)9-18/h1-5,7H,6,8-9H2,(H,20,21).
What are the key properties of 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid?
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 1.37, 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-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 117212978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).