methyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate

C26H21ClN4O4 — CID 155571635

IUPACmethyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(-c2cc(Cl)ccc2OCCn2c(C)nc3cncc(C#N)c3c2=O)c1C
InChIInChI=1S/C26H21ClN4O4/c1-15-19(5-4-6-20(15)26(33)34-3)21-11-18(27)7-8-23(21)35-10-9-31-16(2)30-22-14-29-13-17(12-28)24(22)25(31)32/h4-8,11,13-14H,9-10H2,1-3H3
InChIKeyFPSXDCCYOVWKGI-UHFFFAOYSA-N
MW488.93 g/mol
LogP4.47
Rot. Bonds6

About methyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate

methyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate (PubChem CID 155571635) has the molecular formula C26H21ClN4O4 and a molecular weight of 488.93 g/mol. Its IUPAC name is methyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate
PubChem CID155571635
Molecular FormulaC26H21ClN4O4
Molecular Weight488.93 g/mol
Exact Mass488.13
IUPAC Namemethyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(-c2cc(Cl)ccc2OCCn2c(C)nc3cncc(C#N)c3c2=O)c1C
InChIInChI=1S/C26H21ClN4O4/c1-15-19(5-4-6-20(15)26(33)34-3)21-11-18(27)7-8-23(21)35-10-9-31-16(2)30-22-14-29-13-17(12-28)24(22)25(31)32/h4-8,11,13-14H,9-10H2,1-3H3
InChIKeyFPSXDCCYOVWKGI-UHFFFAOYSA-N
XLogP4.47
TPSA107.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-amino-3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoate
CID 155571539
3-[2-[4-chloro-2-[3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile;methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate
CID 164998220
tert-butyl 7-[5-chloro-2-[2-(6-chloro-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate
CID 155571617
methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate
CID 164516699
3-[5-chloro-2-[2-(2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid
CID 164515250
7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-fluoro-5-methyl-1-benzothiophene-3-carboxylic acid
CID 164515566
3-[3-(2-bromo-4-chlorophenyl)prop-2-ynyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidine-5-carbonitrile;ethane
CID 155571545
7-[5-chloro-2-[2-(7-chloro-5-cyano-2-methyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 164515715
7-[5-chloro-2-[2-[5-[2-(dimethylamino)ethylsulfanyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 164516437
7-[5-chloro-2-[2-(5-cyano-2,7-dimethyl-4,6-dioxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 164516193
7-[5-chloro-2-[2-[6-(2-cyanophenyl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 164515578
7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-ethylthieno[3,2-b]pyridine-3-carboxylic acid
CID 164516000

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate?
The IUPAC name of methyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate (CID 155571635) is methyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate?
The canonical SMILES for methyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate is COC(=O)c1cccc(-c2cc(Cl)ccc2OCCn2c(C)nc3cncc(C#N)c3c2=O)c1C.
What is the InChIKey of methyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate?
The InChIKey is FPSXDCCYOVWKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O4/c1-15-19(5-4-6-20(15)26(33)34-3)21-11-18(27)7-8-23(21)35-10-9-31-16(2)30-22-14-29-13-17(12-28)24(22)25(31)32/h4-8,11,13-14H,9-10H2,1-3H3.
What are the key properties of methyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate?
methyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate has a molecular weight of 488.93 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate is sourced from PubChem (CID 155571635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).