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

C20H17N3O2 — CID 42669944

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccccc2)nc1N1CCc2ccccc2C1
InChIInChI=1S/C20H17N3O2/c24-20(25)17-12-21-18(15-7-2-1-3-8-15)22-19(17)23-11-10-14-6-4-5-9-16(14)13-23/h1-9,12H,10-11,13H2,(H,24,25)
InChIKeyXLTFGWHZEYULPF-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.40
Rot. Bonds3

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

4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyrimidine-5-carboxylic acid (PubChem CID 42669944) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyrimidine-5-carboxylic acid
PubChem CID42669944
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccccc2)nc1N1CCc2ccccc2C1
InChIInChI=1S/C20H17N3O2/c24-20(25)17-12-21-18(15-7-2-1-3-8-15)22-19(17)23-11-10-14-6-4-5-9-16(14)13-23/h1-9,12H,10-11,13H2,(H,24,25)
InChIKeyXLTFGWHZEYULPF-UHFFFAOYSA-N
XLogP3.40
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669942
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide
CID 42670044
5-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylic acid
CID 82487874
4-(4-benzylpiperidin-1-yl)-2-phenylpyrimidine-5-carboxylic acid
CID 42670559
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid
CID 82299175
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyridine-3-carboxylic acid
CID 102545800
2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669959
2-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 42669991
2-(4-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669970
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid
CID 155250683
2-(4-fluorophenyl)-4-morpholin-4-ylpyrimidine-5-carboxylic acid
CID 53214965
2-(4-ethylphenyl)-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 82169279

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyrimidine-5-carboxylic acid (CID 42669944) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2ccccc2)nc1N1CCc2ccccc2C1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyrimidine-5-carboxylic acid?
The InChIKey is XLTFGWHZEYULPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c24-20(25)17-12-21-18(15-7-2-1-3-8-15)22-19(17)23-11-10-14-6-4-5-9-16(14)13-23/h1-9,12H,10-11,13H2,(H,24,25).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyrimidine-5-carboxylic acid?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyrimidine-5-carboxylic acid has a molecular weight of 331.38 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 42669944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).