3-[(4-fluorophenyl)methyl]-6-(thiophen-2-ylmethylamino)-1H-pyrimidine-2,4-dione

C16H14FN3O2S — CID 6619689

IUPAC3-[(4-fluorophenyl)methyl]-6-(thiophen-2-ylmethylamino)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(NCc2cccs2)[nH]c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C16H14FN3O2S/c17-12-5-3-11(4-6-12)10-20-15(21)8-14(19-16(20)22)18-9-13-2-1-7-23-13/h1-8,18H,9-10H2,(H,19,22)
InChIKeyWJWLJUDPXDYCPT-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.40
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-6-(thiophen-2-ylmethylamino)-1H-pyrimidine-2,4-dione

3-[(4-fluorophenyl)methyl]-6-(thiophen-2-ylmethylamino)-1H-pyrimidine-2,4-dione (PubChem CID 6619689) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-(thiophen-2-ylmethylamino)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-(thiophen-2-ylmethylamino)-1H-pyrimidine-2,4-dione
PubChem CID6619689
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Name3-[(4-fluorophenyl)methyl]-6-(thiophen-2-ylmethylamino)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(NCc2cccs2)[nH]c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C16H14FN3O2S/c17-12-5-3-11(4-6-12)10-20-15(21)8-14(19-16(20)22)18-9-13-2-1-7-23-13/h1-8,18H,9-10H2,(H,19,22)
InChIKeyWJWLJUDPXDYCPT-UHFFFAOYSA-N
XLogP2.40
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Fluorobenzyl)-5-(2-thienylmethylene)-2,4-imidazolidinedione
CID 900263
(E)-1-(4-fluorophenethyl)-5-((5-methylthiophen-2-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1319707
(5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 5418979
(5E)-3-[(2-fluorophenyl)methyl]-5-[(5-methylthiophen-2-yl)methylidene]imidazolidine-2,4-dione
CID 751975
1-Benzyl-3-(thiophen-2-ylmethyl)urea
CID 858197
1-[2-(4-fluorophenyl)ethyl]-5-[(5-methyl-2-thienyl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1319709
(E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide
CID 2569251
Piperidine-1,4-dicarboxylic acid 1-benzylamide 4-[(thiophen-2-ylmethyl)-amide]
CID 3222750
2-[3-(2-fluorobenzyl)-2-oxoimidazolidin-1-yl]-N-(thien-2-ylmethyl)acetamide
CID 3236197
N~2~-{[benzyl(thien-2-ylmethyl)amino]carbonothioyl}-N~1~-(4-fluorobenzyl)glycinamide
CID 3510121
(5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 5415620
2-[(4-fluorobenzyl)thio]-N-(thien-2-ylmethyl)acetamide
CID 5045378

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-(thiophen-2-ylmethylamino)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-(thiophen-2-ylmethylamino)-1H-pyrimidine-2,4-dione (CID 6619689) is 3-[(4-fluorophenyl)methyl]-6-(thiophen-2-ylmethylamino)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-(thiophen-2-ylmethylamino)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-(thiophen-2-ylmethylamino)-1H-pyrimidine-2,4-dione is O=c1cc(NCc2cccs2)[nH]c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-(thiophen-2-ylmethylamino)-1H-pyrimidine-2,4-dione?
The InChIKey is WJWLJUDPXDYCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c17-12-5-3-11(4-6-12)10-20-15(21)8-14(19-16(20)22)18-9-13-2-1-7-23-13/h1-8,18H,9-10H2,(H,19,22).
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-(thiophen-2-ylmethylamino)-1H-pyrimidine-2,4-dione?
3-[(4-fluorophenyl)methyl]-6-(thiophen-2-ylmethylamino)-1H-pyrimidine-2,4-dione has a molecular weight of 331.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-(thiophen-2-ylmethylamino)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 6619689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).