2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylpyrimidin-5-yl)-2-oxoacetamide

C17H17ClN4O2 — CID 97248088

IUPAC2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylpyrimidin-5-yl)-2-oxoacetamide
SMILESCCc1ncc(NC(=O)C(=O)N2CCc3ccc(Cl)cc3C2)cn1
InChIInChI=1S/C17H17ClN4O2/c1-2-15-19-8-14(9-20-15)21-16(23)17(24)22-6-5-11-3-4-13(18)7-12(11)10-22/h3-4,7-9H,2,5-6,10H2,1H3,(H,21,23)
InChIKeyKRRSJUHTMIPUJQ-UHFFFAOYSA-N
MW344.80 g/mol
LogP2.22
Rot. Bonds2

About 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylpyrimidin-5-yl)-2-oxoacetamide

2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylpyrimidin-5-yl)-2-oxoacetamide (PubChem CID 97248088) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylpyrimidin-5-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylpyrimidin-5-yl)-2-oxoacetamide
PubChem CID97248088
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylpyrimidin-5-yl)-2-oxoacetamide
SMILESCCc1ncc(NC(=O)C(=O)N2CCc3ccc(Cl)cc3C2)cn1
InChIInChI=1S/C17H17ClN4O2/c1-2-15-19-8-14(9-20-15)21-16(23)17(24)22-6-5-11-3-4-13(18)7-12(11)10-22/h3-4,7-9H,2,5-6,10H2,1H3,(H,21,23)
InChIKeyKRRSJUHTMIPUJQ-UHFFFAOYSA-N
XLogP2.22
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylpyrimidin-5-yl)-2-oxoacetamide?
The IUPAC name of 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylpyrimidin-5-yl)-2-oxoacetamide (CID 97248088) is 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylpyrimidin-5-yl)-2-oxoacetamide.
What is the SMILES notation for 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylpyrimidin-5-yl)-2-oxoacetamide?
The canonical SMILES for 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylpyrimidin-5-yl)-2-oxoacetamide is CCc1ncc(NC(=O)C(=O)N2CCc3ccc(Cl)cc3C2)cn1.
What is the InChIKey of 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylpyrimidin-5-yl)-2-oxoacetamide?
The InChIKey is KRRSJUHTMIPUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-2-15-19-8-14(9-20-15)21-16(23)17(24)22-6-5-11-3-4-13(18)7-12(11)10-22/h3-4,7-9H,2,5-6,10H2,1H3,(H,21,23).
What are the key properties of 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylpyrimidin-5-yl)-2-oxoacetamide?
2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylpyrimidin-5-yl)-2-oxoacetamide has a molecular weight of 344.80 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylpyrimidin-5-yl)-2-oxoacetamide is sourced from PubChem (CID 97248088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).