3-[3-(2-bromo-4-chlorophenyl)prop-2-ynyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidine-5-carbonitrile;ethane

C20H16BrClN4O — CID 155571545

IUPAC3-[3-(2-bromo-4-chlorophenyl)prop-2-ynyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidine-5-carbonitrile;ethane
SMILESCC.Cc1nc2cncc(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1Br
InChIInChI=1S/C18H10BrClN4O.C2H6/c1-11-23-16-10-22-9-13(8-21)17(16)18(25)24(11)6-2-3-12-4-5-14(20)7-15(12)19;1-2/h4-5,7,9-10H,6H2,1H3;1-2H3
InChIKeyVGMFNXPXOBTGLV-UHFFFAOYSA-N
MW443.73 g/mol
LogP4.47
Rot. Bonds1

About 3-[3-(2-bromo-4-chlorophenyl)prop-2-ynyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidine-5-carbonitrile;ethane

3-[3-(2-bromo-4-chlorophenyl)prop-2-ynyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidine-5-carbonitrile;ethane (PubChem CID 155571545) has the molecular formula C20H16BrClN4O and a molecular weight of 443.73 g/mol. Its IUPAC name is 3-[3-(2-bromo-4-chlorophenyl)prop-2-ynyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidine-5-carbonitrile;ethane.

Molecular Properties

Compound Name3-[3-(2-bromo-4-chlorophenyl)prop-2-ynyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidine-5-carbonitrile;ethane
PubChem CID155571545
Molecular FormulaC20H16BrClN4O
Molecular Weight443.73 g/mol
Exact Mass442.02
IUPAC Name3-[3-(2-bromo-4-chlorophenyl)prop-2-ynyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidine-5-carbonitrile;ethane
SMILESCC.Cc1nc2cncc(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1Br
InChIInChI=1S/C18H10BrClN4O.C2H6/c1-11-23-16-10-22-9-13(8-21)17(16)18(25)24(11)6-2-3-12-4-5-14(20)7-15(12)19;1-2/h4-5,7,9-10H,6H2,1H3;1-2H3
InChIKeyVGMFNXPXOBTGLV-UHFFFAOYSA-N
XLogP4.47
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.73
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(2-bromo-4-chlorophenyl)prop-2-ynyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidine-5-carbonitrile;ethane with MolForge

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

Launch Full Analysis

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
methyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate
CID 155571635
2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene
CID 170467139
7-[5-chloro-2-[3-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 164516085
7-[5-chloro-2-[3-(6-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 164515841
7-[5-chloro-2-[3-[5-cyano-6-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 155571178
methyl 7-[5-chloro-2-[3-[5-cyano-2-methyl-4-oxo-6-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate
CID 155463707
7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethyl)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 164711365
7-[5-chloro-2-[3-[5-cyano-6-[[(3R,4R)-1-(3,3-difluorocyclobutyl)-3-hydroxypiperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 164711503
3-[2-[(3-bromo-5-chloro-6-methoxy-2-pyridinyl)oxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile
CID 155463932
7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluoro-2-methylbutan-2-yl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 164516600
7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]prop-1-ynyl]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
CID 164515832

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromo-4-chlorophenyl)prop-2-ynyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidine-5-carbonitrile;ethane?
The IUPAC name of 3-[3-(2-bromo-4-chlorophenyl)prop-2-ynyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidine-5-carbonitrile;ethane (CID 155571545) is 3-[3-(2-bromo-4-chlorophenyl)prop-2-ynyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidine-5-carbonitrile;ethane.
What is the SMILES notation for 3-[3-(2-bromo-4-chlorophenyl)prop-2-ynyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidine-5-carbonitrile;ethane?
The canonical SMILES for 3-[3-(2-bromo-4-chlorophenyl)prop-2-ynyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidine-5-carbonitrile;ethane is CC.Cc1nc2cncc(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1Br.
What is the InChIKey of 3-[3-(2-bromo-4-chlorophenyl)prop-2-ynyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidine-5-carbonitrile;ethane?
The InChIKey is VGMFNXPXOBTGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrClN4O.C2H6/c1-11-23-16-10-22-9-13(8-21)17(16)18(25)24(11)6-2-3-12-4-5-14(20)7-15(12)19;1-2/h4-5,7,9-10H,6H2,1H3;1-2H3.
What are the key properties of 3-[3-(2-bromo-4-chlorophenyl)prop-2-ynyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidine-5-carbonitrile;ethane?
3-[3-(2-bromo-4-chlorophenyl)prop-2-ynyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidine-5-carbonitrile;ethane has a molecular weight of 443.73 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromo-4-chlorophenyl)prop-2-ynyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidine-5-carbonitrile;ethane is sourced from PubChem (CID 155571545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).