2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H19N3OS — CID 2468088

IUPAC2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCN(Cc1ccccc1)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C21H19N3OS/c1-24(12-15-8-4-2-5-9-15)13-18-22-20(25)19-17(14-26-21(19)23-18)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,22,23,25)
InChIKeyHXARLSVIKYHEHU-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.28
Rot. Bonds5

About 2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2468088) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2468088
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCN(Cc1ccccc1)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C21H19N3OS/c1-24(12-15-8-4-2-5-9-15)13-18-22-20(25)19-17(14-26-21(19)23-18)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,22,23,25)
InChIKeyHXARLSVIKYHEHU-UHFFFAOYSA-N
XLogP4.28
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023090
2-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 86911206
2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839419
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839987
2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 31429885
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
2-[(4-benzylpyridin-1-ium-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8859723
2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890522
2-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 33358561
2-[[benzyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195963

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2468088) is 2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CN(Cc1ccccc1)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HXARLSVIKYHEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-24(12-15-8-4-2-5-9-15)13-18-22-20(25)19-17(14-26-21(19)23-18)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,22,23,25).
What are the key properties of 2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 361.47 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2468088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).