ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

C21H23ClN4O5 — CID 89256013

IUPACethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(N(CCO)C(=O)c3c(C)ncnc3Cl)ccc2C1=O
InChIInChI=1S/C21H23ClN4O5/c1-3-31-17(28)11-25-7-6-14-10-15(4-5-16(14)20(25)29)26(8-9-27)21(30)18-13(2)23-12-24-19(18)22/h4-5,10,12,27H,3,6-9,11H2,1-2H3
InChIKeyKNXSJFIKRSSIMY-UHFFFAOYSA-N
MW446.89 g/mol
LogP1.64
Rot. Bonds7

About ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (PubChem CID 89256013) has the molecular formula C21H23ClN4O5 and a molecular weight of 446.89 g/mol. Its IUPAC name is ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
PubChem CID89256013
Molecular FormulaC21H23ClN4O5
Molecular Weight446.89 g/mol
Exact Mass446.14
IUPAC Nameethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(N(CCO)C(=O)c3c(C)ncnc3Cl)ccc2C1=O
InChIInChI=1S/C21H23ClN4O5/c1-3-31-17(28)11-25-7-6-14-10-15(4-5-16(14)20(25)29)26(8-9-27)21(30)18-13(2)23-12-24-19(18)22/h4-5,10,12,27H,3,6-9,11H2,1-2H3
InChIKeyKNXSJFIKRSSIMY-UHFFFAOYSA-N
XLogP1.64
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (CID 89256013) is ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is CCOC(=O)CN1CCc2cc(N(CCO)C(=O)c3c(C)ncnc3Cl)ccc2C1=O.
What is the InChIKey of ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The InChIKey is KNXSJFIKRSSIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5/c1-3-31-17(28)11-25-7-6-14-10-15(4-5-16(14)20(25)29)26(8-9-27)21(30)18-13(2)23-12-24-19(18)22/h4-5,10,12,27H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate has a molecular weight of 446.89 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is sourced from PubChem (CID 89256013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).