3-[(4-aminophenyl)methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione

C15H15N3O2S — CID 82342137

IUPAC3-[(4-aminophenyl)methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1sc2[nH]c(=O)n(Cc3ccc(N)cc3)c(=O)c2c1C
InChIInChI=1S/C15H15N3O2S/c1-8-9(2)21-13-12(8)14(19)18(15(20)17-13)7-10-3-5-11(16)6-4-10/h3-6H,7,16H2,1-2H3,(H,17,20)
InChIKeyCBOTZYIWNIHGIO-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.00
Rot. Bonds2

About 3-[(4-aminophenyl)methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione

3-[(4-aminophenyl)methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 82342137) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID82342137
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-[(4-aminophenyl)methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1sc2[nH]c(=O)n(Cc3ccc(N)cc3)c(=O)c2c1C
InChIInChI=1S/C15H15N3O2S/c1-8-9(2)21-13-12(8)14(19)18(15(20)17-13)7-10-3-5-11(16)6-4-10/h3-6H,7,16H2,1-2H3,(H,17,20)
InChIKeyCBOTZYIWNIHGIO-UHFFFAOYSA-N
XLogP2.00
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(aminomethyl)phenyl]methyl]-6-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 82342140
5,6-dimethyl-3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62058529
5,6-dimethyl-3-(piperidin-4-ylmethyl)-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 82342103
1-benzyl-5-chloro-3-(5,6-dimethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid
CID 58331603
3-(3,4-dichlorophenyl)-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 767520
3-[(4-chlorophenyl)methyl]-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 5195588
5,6-dimethyl-3-(2-pyridin-3-ylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 60913613
5,6-dimethyl-3-(pyridazin-3-ylmethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 106896934
3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one
CID 92936579
1-benzyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 15994737
3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 64598410
3-(2,2-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 103462943

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[(4-aminophenyl)methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione (CID 82342137) is 3-[(4-aminophenyl)methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(4-aminophenyl)methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(4-aminophenyl)methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione is Cc1sc2[nH]c(=O)n(Cc3ccc(N)cc3)c(=O)c2c1C.
What is the InChIKey of 3-[(4-aminophenyl)methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is CBOTZYIWNIHGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-8-9(2)21-13-12(8)14(19)18(15(20)17-13)7-10-3-5-11(16)6-4-10/h3-6H,7,16H2,1-2H3,(H,17,20).
What are the key properties of 3-[(4-aminophenyl)methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
3-[(4-aminophenyl)methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 301.37 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 82342137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).