2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C21H19N3OS — CID 42839419

IUPAC2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cccc(-c2csc3nc(CN(C)c4ccccc4)[nH]c(=O)c23)c1
InChIInChI=1S/C21H19N3OS/c1-14-7-6-8-15(11-14)17-13-26-21-19(17)20(25)22-18(23-21)12-24(2)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3,(H,22,23,25)
InChIKeyULWHQZKNQZGMHB-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.60
Rot. Bonds4

About 2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839419) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839419
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cccc(-c2csc3nc(CN(C)c4ccccc4)[nH]c(=O)c23)c1
InChIInChI=1S/C21H19N3OS/c1-14-7-6-8-15(11-14)17-13-26-21-19(17)20(25)22-18(23-21)12-24(2)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3,(H,22,23,25)
InChIKeyULWHQZKNQZGMHB-UHFFFAOYSA-N
XLogP4.60
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2468088
2-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167768117
2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784930
(2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium
CID 8784734
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112782014
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
5-(4-ethylphenyl)-2-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888109
2-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 86911206
2-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 33358561
(2R)-N-[3-(N-methylanilino)propyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 27746871
2-(chloromethyl)-5-naphthalen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82064982
2-[[cyclopropyl-(2-hydroxy-2-methylbut-3-enyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839493

Frequently Asked Questions

What is the IUPAC name of 2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839419) is 2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1cccc(-c2csc3nc(CN(C)c4ccccc4)[nH]c(=O)c23)c1.
What is the InChIKey of 2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ULWHQZKNQZGMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-14-7-6-8-15(11-14)17-13-26-21-19(17)20(25)22-18(23-21)12-24(2)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3,(H,22,23,25).
What are the key properties of 2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 361.47 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).