2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylphenyl)pyrimidine-5-carboxamide

C22H22N4O — CID 109259767

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylphenyl)pyrimidine-5-carboxamide
SMILESCCc1ccccc1NC(=O)c1cnc(N2CCc3ccccc3C2)nc1
InChIInChI=1S/C22H22N4O/c1-2-16-7-5-6-10-20(16)25-21(27)19-13-23-22(24-14-19)26-12-11-17-8-3-4-9-18(17)15-26/h3-10,13-14H,2,11-12,15H2,1H3,(H,25,27)
InChIKeyBNBPGSONYYFCMX-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.85
Rot. Bonds4

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylphenyl)pyrimidine-5-carboxamide (PubChem CID 109259767) 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-(2-ethylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylphenyl)pyrimidine-5-carboxamide
PubChem CID109259767
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylphenyl)pyrimidine-5-carboxamide
SMILESCCc1ccccc1NC(=O)c1cnc(N2CCc3ccccc3C2)nc1
InChIInChI=1S/C22H22N4O/c1-2-16-7-5-6-10-20(16)25-21(27)19-13-23-22(24-14-19)26-12-11-17-8-3-4-9-18(17)15-26/h3-10,13-14H,2,11-12,15H2,1H3,(H,25,27)
InChIKeyBNBPGSONYYFCMX-UHFFFAOYSA-N
XLogP3.85
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
CID 109259793
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid
CID 82299175
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxamide
CID 109250307
N-(2-ethylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridine-3-carboxamide
CID 109160643
3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone
CID 109259661
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-phenylpyrimidine-5-carboxamide
CID 109259769
2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 115620482
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylpyrimidine-5-carboxamide
CID 109258326
N-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253961
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253915
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide
CID 3526073
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethoxyphenyl)pyridine-2-carboxamide
CID 109192118

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylphenyl)pyrimidine-5-carboxamide (CID 109259767) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylphenyl)pyrimidine-5-carboxamide is CCc1ccccc1NC(=O)c1cnc(N2CCc3ccccc3C2)nc1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylphenyl)pyrimidine-5-carboxamide?
The InChIKey is BNBPGSONYYFCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-2-16-7-5-6-10-20(16)25-21(27)19-13-23-22(24-14-19)26-12-11-17-8-3-4-9-18(17)15-26/h3-10,13-14H,2,11-12,15H2,1H3,(H,25,27).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylphenyl)pyrimidine-5-carboxamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylphenyl)pyrimidine-5-carboxamide has a molecular weight of 358.45 g/mol, XLogP of 3.85, 4 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)-N-(2-ethylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109259767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).