6-(4-chlorophenyl)-2-[(3,4-dimethylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C21H18ClN3OS — CID 135729660

IUPAC6-(4-chlorophenyl)-2-[(3,4-dimethylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(NCc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)[nH]2)cc1C
InChIInChI=1S/C21H18ClN3OS/c1-12-3-8-16(9-13(12)2)23-11-19-24-17-10-18(27-20(17)21(26)25-19)14-4-6-15(22)7-5-14/h3-10,23H,11H2,1-2H3,(H,24,25,26)
InChIKeyMEZOTODKKBMGEI-UHFFFAOYSA-N
MW395.92 g/mol
LogP5.53
Rot. Bonds4

About 6-(4-chlorophenyl)-2-[(3,4-dimethylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-2-[(3,4-dimethylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135729660) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-[(3,4-dimethylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-[(3,4-dimethylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135729660
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name6-(4-chlorophenyl)-2-[(3,4-dimethylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(NCc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)[nH]2)cc1C
InChIInChI=1S/C21H18ClN3OS/c1-12-3-8-16(9-13(12)2)23-11-19-24-17-10-18(27-20(17)21(26)25-19)14-4-6-15(22)7-5-14/h3-10,23H,11H2,1-2H3,(H,24,25,26)
InChIKeyMEZOTODKKBMGEI-UHFFFAOYSA-N
XLogP5.53
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.92
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(4-chlorophenyl)-2-[(3,4-dimethylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 135824666
6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135591375
(2R)-1-[[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]piperidin-1-ium-2-carboxamide
CID 135600148
6-(4-chlorophenyl)-3H-thieno[3,2-d]triazin-4-one
CID 141223112
4-chloro-N-[(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline
CID 63722472
2-[(2,4-dimethoxyanilino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136603347
2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135971013
2-[[[(3S,4S)-3-aminooxan-4-yl]amino]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 167794034
6-(4-fluorophenyl)-2-(4-methylthiophen-3-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 139012800
2-[[6-(4-methoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methylamino]-N-propylacetamide
CID 135971039
2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136692928
2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135802912

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-[(3,4-dimethylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-2-[(3,4-dimethylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135729660) is 6-(4-chlorophenyl)-2-[(3,4-dimethylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-[(3,4-dimethylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-[(3,4-dimethylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1ccc(NCc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)[nH]2)cc1C.
What is the InChIKey of 6-(4-chlorophenyl)-2-[(3,4-dimethylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MEZOTODKKBMGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c1-12-3-8-16(9-13(12)2)23-11-19-24-17-10-18(27-20(17)21(26)25-19)14-4-6-15(22)7-5-14/h3-10,23H,11H2,1-2H3,(H,24,25,26).
What are the key properties of 6-(4-chlorophenyl)-2-[(3,4-dimethylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-2-[(3,4-dimethylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 395.92 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-[(3,4-dimethylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135729660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).