3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone

C22H22N4O — CID 109259661

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone
SMILESCCc1ccccc1Nc1ncc(C(=O)N2CCc3ccccc3C2)cn1
InChIInChI=1S/C22H22N4O/c1-2-16-7-5-6-10-20(16)25-22-23-13-19(14-24-22)21(27)26-12-11-17-8-3-4-9-18(17)15-26/h3-10,13-14H,2,11-12,15H2,1H3,(H,23,24,25)
InChIKeyUNBGHUTYDLULRE-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.98
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone (PubChem CID 109259661) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone
PubChem CID109259661
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone
SMILESCCc1ccccc1Nc1ncc(C(=O)N2CCc3ccccc3C2)cn1
InChIInChI=1S/C22H22N4O/c1-2-16-7-5-6-10-20(16)25-22-23-13-19(14-24-22)21(27)26-12-11-17-8-3-4-9-18(17)15-26/h3-10,13-14H,2,11-12,15H2,1H3,(H,23,24,25)
InChIKeyUNBGHUTYDLULRE-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-ethylanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253729
[2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109259719
[2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109259676
3,4-dihydro-1H-isoquinolin-2-yl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-5-yl]methanone
CID 109259727
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone
CID 109261589
[2-(2-ethylanilino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109267409
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)cyclopropane-1-carboxamide
CID 108977259
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylphenyl)pyrimidine-5-carboxamide
CID 109259767
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylic acid
CID 43414633
ethyl 4-[[2-(2-ethylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 109261818
N-butan-2-yl-2-(2-ethylanilino)pyrimidine-5-carboxamide
CID 109248917
3,4-dihydro-1H-isoquinolin-2-yl-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109154697

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone (CID 109259661) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone is CCc1ccccc1Nc1ncc(C(=O)N2CCc3ccccc3C2)cn1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone?
The InChIKey is UNBGHUTYDLULRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-2-16-7-5-6-10-20(16)25-22-23-13-19(14-24-22)21(27)26-12-11-17-8-3-4-9-18(17)15-26/h3-10,13-14H,2,11-12,15H2,1H3,(H,23,24,25).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone has a molecular weight of 358.45 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 109259661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).