2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-phenylpyrimidine-5-carboxamide

C22H22N4O — CID 109259769

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-phenylpyrimidine-5-carboxamide
SMILESCCN(C(=O)c1cnc(N2CCc3ccccc3C2)nc1)c1ccccc1
InChIInChI=1S/C22H22N4O/c1-2-26(20-10-4-3-5-11-20)21(27)19-14-23-22(24-15-19)25-13-12-17-8-6-7-9-18(17)16-25/h3-11,14-15H,2,12-13,16H2,1H3
InChIKeyHPCZOICGKUZAHO-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.71
Rot. Bonds4

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-phenylpyrimidine-5-carboxamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-phenylpyrimidine-5-carboxamide (PubChem CID 109259769) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-phenylpyrimidine-5-carboxamide
PubChem CID109259769
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-phenylpyrimidine-5-carboxamide
SMILESCCN(C(=O)c1cnc(N2CCc3ccccc3C2)nc1)c1ccccc1
InChIInChI=1S/C22H22N4O/c1-2-26(20-10-4-3-5-11-20)21(27)19-14-23-22(24-15-19)25-13-12-17-8-6-7-9-18(17)16-25/h3-11,14-15H,2,12-13,16H2,1H3
InChIKeyHPCZOICGKUZAHO-UHFFFAOYSA-N
XLogP3.71
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylpyrimidine-5-carboxamide
CID 109258326
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid
CID 82299175
N-ethyl-2-(4-formylpiperazin-1-yl)-N-phenylpyrimidine-5-carboxamide
CID 109254527
N-ethyl-2-methyl-N-phenylpyrimidine-5-carboxamide
CID 110857873
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylphenyl)pyrimidine-5-carboxamide
CID 109259767
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-(3-methylphenyl)pyridine-2-carboxamide
CID 109192147
2-(azepan-1-yl)-N-benzyl-N-phenylpyrimidine-5-carboxamide
CID 109265025
2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 115620482
2-(cyclopropylamino)-N-ethyl-N-phenylpyrimidine-5-carboxamide
CID 109247558
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxamide
CID 109250307
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
CID 109259793
4-[ethyl(phenyl)carbamoyl]pyridine-2-carboxylic acid
CID 115730043

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-phenylpyrimidine-5-carboxamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-phenylpyrimidine-5-carboxamide (CID 109259769) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-phenylpyrimidine-5-carboxamide is CCN(C(=O)c1cnc(N2CCc3ccccc3C2)nc1)c1ccccc1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-phenylpyrimidine-5-carboxamide?
The InChIKey is HPCZOICGKUZAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-2-26(20-10-4-3-5-11-20)21(27)19-14-23-22(24-15-19)25-13-12-17-8-6-7-9-18(17)16-25/h3-11,14-15H,2,12-13,16H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-phenylpyrimidine-5-carboxamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-phenylpyrimidine-5-carboxamide has a molecular weight of 358.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 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)-N-ethyl-N-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 109259769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).