2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C16H16ClN3OS — CID 39150212

IUPAC2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CNCc3ccc(Cl)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H16ClN3OS/c1-9-10(2)22-16-14(9)15(21)19-13(20-16)8-18-7-11-3-5-12(17)6-4-11/h3-6,18H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyHISZKMPMNZKETI-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.54
Rot. Bonds4

About 2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 39150212) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID39150212
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CNCc3ccc(Cl)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H16ClN3OS/c1-9-10(2)22-16-14(9)15(21)19-13(20-16)8-18-7-11-3-5-12(17)6-4-11/h3-6,18H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyHISZKMPMNZKETI-UHFFFAOYSA-N
XLogP3.54
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one 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

2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
5,6-dimethyl-2-[[(5-methylthiophen-2-yl)methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 62054161
2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575602
2-[(4-hydroxyphenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019420
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]acetamide
CID 43090388
2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 114942058
2-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60694076
5,6-dimethyl-2-[(3-methylsulfanylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 63967133
N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide
CID 39147164
N'-[2-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide
CID 4808802
2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 106176518
5,6-dimethyl-2-[(3-methylpentan-3-ylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 103864801

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 39150212) is 2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CNCc3ccc(Cl)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HISZKMPMNZKETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-9-10(2)22-16-14(9)15(21)19-13(20-16)8-18-7-11-3-5-12(17)6-4-11/h3-6,18H,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 333.84 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 39150212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).