7-methyl-2-[[3-(2-thiophen-2-ylethynyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one

C22H17N3OS — CID 47023138

IUPAC7-methyl-2-[[3-(2-thiophen-2-ylethynyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CNc3cccc(C#Cc4cccs4)c3)cc(=O)n2c1
InChIInChI=1S/C22H17N3OS/c1-16-7-10-21-24-19(13-22(26)25(21)15-16)14-23-18-5-2-4-17(12-18)8-9-20-6-3-11-27-20/h2-7,10-13,15,23H,14H2,1H3
InChIKeyITOHOQSUIWRFRE-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.08
Rot. Bonds3

About 7-methyl-2-[[3-(2-thiophen-2-ylethynyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one

7-methyl-2-[[3-(2-thiophen-2-ylethynyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 47023138) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is 7-methyl-2-[[3-(2-thiophen-2-ylethynyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-2-[[3-(2-thiophen-2-ylethynyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID47023138
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC Name7-methyl-2-[[3-(2-thiophen-2-ylethynyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CNc3cccc(C#Cc4cccs4)c3)cc(=O)n2c1
InChIInChI=1S/C22H17N3OS/c1-16-7-10-21-24-19(13-22(26)25(21)15-16)14-23-18-5-2-4-17(12-18)8-9-20-6-3-11-27-20/h2-7,10-13,15,23H,14H2,1H3
InChIKeyITOHOQSUIWRFRE-UHFFFAOYSA-N
XLogP4.08
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-methyl-2-[[3-(2-thiophen-2-ylethynyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-[(2-bromo-4-methylanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 51253064
7-methyl-2-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 42884024
2-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8718373
7-[(3-ethynylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47151104
N-[3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]thiophene-2-carboxamide
CID 22580503
2-[(4-methylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60671462
2-[(2-chloro-4-iodoanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 166207111
1-[5-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-methylphenyl)urea
CID 50802409
2-[(3,4-dimethylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60671061
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2096543
2-[[[(R)-furan-2-yl(phenyl)methyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8755206
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050893

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[[3-(2-thiophen-2-ylethynyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-methyl-2-[[3-(2-thiophen-2-ylethynyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 47023138) is 7-methyl-2-[[3-(2-thiophen-2-ylethynyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-2-[[3-(2-thiophen-2-ylethynyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-methyl-2-[[3-(2-thiophen-2-ylethynyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CNc3cccc(C#Cc4cccs4)c3)cc(=O)n2c1.
What is the InChIKey of 7-methyl-2-[[3-(2-thiophen-2-ylethynyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ITOHOQSUIWRFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS/c1-16-7-10-21-24-19(13-22(26)25(21)15-16)14-23-18-5-2-4-17(12-18)8-9-20-6-3-11-27-20/h2-7,10-13,15,23H,14H2,1H3.
What are the key properties of 7-methyl-2-[[3-(2-thiophen-2-ylethynyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one?
7-methyl-2-[[3-(2-thiophen-2-ylethynyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 371.47 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[[3-(2-thiophen-2-ylethynyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 47023138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).