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

C16H17N3O2 — CID 91915902

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethylpyrimidine-5-carboxylic acid
SMILESCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)O
InChIInChI=1S/C16H17N3O2/c1-2-14-13(15(20)21)9-17-16(18-14)19-8-7-11-5-3-4-6-12(11)10-19/h3-6,9H,2,7-8,10H2,1H3,(H,20,21)
InChIKeyPOULMAHGLFQUEB-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.30
Rot. Bonds3

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethylpyrimidine-5-carboxylic acid (PubChem CID 91915902) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethylpyrimidine-5-carboxylic acid
PubChem CID91915902
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethylpyrimidine-5-carboxylic acid
SMILESCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)O
InChIInChI=1S/C16H17N3O2/c1-2-14-13(15(20)21)9-17-16(18-14)19-8-7-11-5-3-4-6-12(11)10-19/h3-6,9H,2,7-8,10H2,1H3,(H,20,21)
InChIKeyPOULMAHGLFQUEB-UHFFFAOYSA-N
XLogP2.30
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethylpyrimidine-5-carboxylic acid (CID 91915902) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethylpyrimidine-5-carboxylic acid is CCc1nc(N2CCc3ccccc3C2)ncc1C(=O)O.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethylpyrimidine-5-carboxylic acid?
The InChIKey is POULMAHGLFQUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-2-14-13(15(20)21)9-17-16(18-14)19-8-7-11-5-3-4-6-12(11)10-19/h3-6,9H,2,7-8,10H2,1H3,(H,20,21).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethylpyrimidine-5-carboxylic acid?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethylpyrimidine-5-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 2.30, 3 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)-4-ethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 91915902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).