5-amino-3-(1,3-benzothiazol-2-ylmethyl)-1-ethylpyrimidine-2,4-dione

C14H14N4O2S — CID 104631026

IUPAC5-amino-3-(1,3-benzothiazol-2-ylmethyl)-1-ethylpyrimidine-2,4-dione
SMILESCCn1cc(N)c(=O)n(Cc2nc3ccccc3s2)c1=O
InChIInChI=1S/C14H14N4O2S/c1-2-17-7-9(15)13(19)18(14(17)20)8-12-16-10-5-3-4-6-11(10)21-12/h3-7H,2,8,15H2,1H3
InChIKeyKTUHEQBOHJWSAY-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.27
Rot. Bonds3

About 5-amino-3-(1,3-benzothiazol-2-ylmethyl)-1-ethylpyrimidine-2,4-dione

5-amino-3-(1,3-benzothiazol-2-ylmethyl)-1-ethylpyrimidine-2,4-dione (PubChem CID 104631026) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 5-amino-3-(1,3-benzothiazol-2-ylmethyl)-1-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-amino-3-(1,3-benzothiazol-2-ylmethyl)-1-ethylpyrimidine-2,4-dione
PubChem CID104631026
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name5-amino-3-(1,3-benzothiazol-2-ylmethyl)-1-ethylpyrimidine-2,4-dione
SMILESCCn1cc(N)c(=O)n(Cc2nc3ccccc3s2)c1=O
InChIInChI=1S/C14H14N4O2S/c1-2-17-7-9(15)13(19)18(14(17)20)8-12-16-10-5-3-4-6-11(10)21-12/h3-7H,2,8,15H2,1H3
InChIKeyKTUHEQBOHJWSAY-UHFFFAOYSA-N
XLogP1.27
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-3-[(4-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione
CID 63800452
3-(1,3-benzothiazol-2-ylmethyl)quinazolin-4-one
CID 2362738
9-(1,3-benzothiazol-2-ylmethyl)-2-N-methylpurine-2,6-diamine
CID 130246491
1-(1,3-benzothiazol-2-ylmethyl)-N,N-diethyl-6-oxopyridine-3-sulfonamide
CID 27277189
3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
CID 114585062
1-(1,3-benzothiazol-2-ylmethyl)-5,5-dimethylimidazolidine-2,4-dione
CID 104632098
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide
CID 60954775
3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685839
2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 50956105
1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid
CID 104631356
2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole
CID 112692363
4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one
CID 168700336

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(1,3-benzothiazol-2-ylmethyl)-1-ethylpyrimidine-2,4-dione?
The IUPAC name of 5-amino-3-(1,3-benzothiazol-2-ylmethyl)-1-ethylpyrimidine-2,4-dione (CID 104631026) is 5-amino-3-(1,3-benzothiazol-2-ylmethyl)-1-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-amino-3-(1,3-benzothiazol-2-ylmethyl)-1-ethylpyrimidine-2,4-dione?
The canonical SMILES for 5-amino-3-(1,3-benzothiazol-2-ylmethyl)-1-ethylpyrimidine-2,4-dione is CCn1cc(N)c(=O)n(Cc2nc3ccccc3s2)c1=O.
What is the InChIKey of 5-amino-3-(1,3-benzothiazol-2-ylmethyl)-1-ethylpyrimidine-2,4-dione?
The InChIKey is KTUHEQBOHJWSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-2-17-7-9(15)13(19)18(14(17)20)8-12-16-10-5-3-4-6-11(10)21-12/h3-7H,2,8,15H2,1H3.
What are the key properties of 5-amino-3-(1,3-benzothiazol-2-ylmethyl)-1-ethylpyrimidine-2,4-dione?
5-amino-3-(1,3-benzothiazol-2-ylmethyl)-1-ethylpyrimidine-2,4-dione has a molecular weight of 302.36 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(1,3-benzothiazol-2-ylmethyl)-1-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 104631026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).