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

C25H20ClN5O4 — CID 155571539

IUPACmethyl 2-amino-3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Cl)ccc2OCCn2c(C)nc3cncc(C#N)c3c2=O)c1N
InChIInChI=1S/C25H20ClN5O4/c1-14-30-20-13-29-12-15(11-27)22(20)24(32)31(14)8-9-35-21-7-6-16(26)10-19(21)17-4-3-5-18(23(17)28)25(33)34-2/h3-7,10,12-13H,8-9,28H2,1-2H3
InChIKeyDFEIHOMAULHHOD-UHFFFAOYSA-N
MW489.92 g/mol
LogP3.74
Rot. Bonds6

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

methyl 2-amino-3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoate (PubChem CID 155571539) has the molecular formula C25H20ClN5O4 and a molecular weight of 489.92 g/mol. Its IUPAC name is methyl 2-amino-3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoate
PubChem CID155571539
Molecular FormulaC25H20ClN5O4
Molecular Weight489.92 g/mol
Exact Mass489.12
IUPAC Namemethyl 2-amino-3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Cl)ccc2OCCn2c(C)nc3cncc(C#N)c3c2=O)c1N
InChIInChI=1S/C25H20ClN5O4/c1-14-30-20-13-29-12-15(11-27)22(20)24(32)31(14)8-9-35-21-7-6-16(26)10-19(21)17-4-3-5-18(23(17)28)25(33)34-2/h3-7,10,12-13H,8-9,28H2,1-2H3
InChIKeyDFEIHOMAULHHOD-UHFFFAOYSA-N
XLogP3.74
TPSA133.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate
CID 155571635
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
3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]thiophene-6-carboxylic acid
CID 164515444
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
7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-methyl-5-oxothieno[3,2-b]pyridine-3-carboxylic acid
CID 164515565
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-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-(hydroxymethyl)thieno[3,2-b]pyridine-3-carboxylic acid
CID 164515707
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-6-(4,4-difluorocyclohexyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 155571132

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoate?
The IUPAC name of 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) is methyl 2-amino-3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoate.
What is the SMILES notation for methyl 2-amino-3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoate?
The canonical SMILES for methyl 2-amino-3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoate is COC(=O)c1cccc(-c2cc(Cl)ccc2OCCn2c(C)nc3cncc(C#N)c3c2=O)c1N.
What is the InChIKey of methyl 2-amino-3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoate?
The InChIKey is DFEIHOMAULHHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O4/c1-14-30-20-13-29-12-15(11-27)22(20)24(32)31(14)8-9-35-21-7-6-16(26)10-19(21)17-4-3-5-18(23(17)28)25(33)34-2/h3-7,10,12-13H,8-9,28H2,1-2H3.
What are the key properties of methyl 2-amino-3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoate?
methyl 2-amino-3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoate has a molecular weight of 489.92 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoate is sourced from PubChem (CID 155571539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).