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

C20H20Cl2N4O5 — CID 89256092

IUPACethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)ccc2C1=O
InChIInChI=1S/C20H20Cl2N4O5/c1-2-31-15(28)10-25-6-5-12-9-13(3-4-14(12)19(25)29)26(7-8-27)20(30)16-17(21)23-11-24-18(16)22/h3-4,9,11,27H,2,5-8,10H2,1H3
InChIKeyHKJQQTBJBISPKQ-UHFFFAOYSA-N
MW467.31 g/mol
LogP1.98
Rot. Bonds7

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

ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (PubChem CID 89256092) has the molecular formula C20H20Cl2N4O5 and a molecular weight of 467.31 g/mol. Its IUPAC name is ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
PubChem CID89256092
Molecular FormulaC20H20Cl2N4O5
Molecular Weight467.31 g/mol
Exact Mass466.08
IUPAC Nameethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)ccc2C1=O
InChIInChI=1S/C20H20Cl2N4O5/c1-2-31-15(28)10-25-6-5-12-9-13(3-4-14(12)19(25)29)26(7-8-27)20(30)16-17(21)23-11-24-18(16)22/h3-4,9,11,27H,2,5-8,10H2,1H3
InChIKeyHKJQQTBJBISPKQ-UHFFFAOYSA-N
XLogP1.98
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

4,6-dichloro-N-[4-(4-ethylbenzene-6-id-1-yl)-3,5-dimethylphenyl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide;yttrium
CID 58464544
methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-[(2S)-1-hydroxypropan-2-yl]amino]phenyl]cyclohexyl]acetate
CID 59302504
methyl 2-((1r,4r)-4-(4-(4,6-dichloro-N-(2-hydroxyethyl)pyrimidine-5-carboxamido)phenyl)cyclohexyl)acetate
CID 59302510
methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-[(2R)-1-hydroxypropan-2-yl]amino]phenyl]cyclohexyl]acetate
CID 88961432
Ethyl 2-[6-(4-chloro-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 89256012
Ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 89256013
Ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 89256014
2-[6-(4-Chloro-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 89256062
Ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 89256088
Ethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 90005690
Methyl 2-[4-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxypropyl)amino]phenyl]cyclohexyl]acetate
CID 91414333
Ethyl 2-[6-[(2,4-dichloropyridine-3-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 121433514

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (CID 89256092) is ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is CCOC(=O)CN1CCc2cc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)ccc2C1=O.
What is the InChIKey of ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The InChIKey is HKJQQTBJBISPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O5/c1-2-31-15(28)10-25-6-5-12-9-13(3-4-14(12)19(25)29)26(7-8-27)20(30)16-17(21)23-11-24-18(16)22/h3-4,9,11,27H,2,5-8,10H2,1H3.
What are the key properties of ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate has a molecular weight of 467.31 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is sourced from PubChem (CID 89256092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).