6-amino-5-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

C19H19FN6O3S — CID 2481465

IUPAC6-amino-5-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESC=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccccc1F
InChIInChI=1S/C19H19FN6O3S/c1-4-9-26-16(11-7-5-6-8-12(11)20)22-23-18(26)30-10-13(27)14-15(21)24(2)19(29)25(3)17(14)28/h4-8H,1,9-10,21H2,2-3H3
InChIKeyAQXFOPHLOWPHHF-UHFFFAOYSA-N
MW430.47 g/mol
LogP1.22
Rot. Bonds7

About 6-amino-5-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 2481465) has the molecular formula C19H19FN6O3S and a molecular weight of 430.47 g/mol. Its IUPAC name is 6-amino-5-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID2481465
Molecular FormulaC19H19FN6O3S
Molecular Weight430.47 g/mol
Exact Mass430.12
IUPAC Name6-amino-5-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESC=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccccc1F
InChIInChI=1S/C19H19FN6O3S/c1-4-9-26-16(11-7-5-6-8-12(11)20)22-23-18(26)30-10-13(27)14-15(21)24(2)19(29)25(3)17(14)28/h4-8H,1,9-10,21H2,2-3H3
InChIKeyAQXFOPHLOWPHHF-UHFFFAOYSA-N
XLogP1.22
TPSA117.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 2481465) is 6-amino-5-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccccc1F.
What is the InChIKey of 6-amino-5-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is AQXFOPHLOWPHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O3S/c1-4-9-26-16(11-7-5-6-8-12(11)20)22-23-18(26)30-10-13(27)14-15(21)24(2)19(29)25(3)17(14)28/h4-8H,1,9-10,21H2,2-3H3.
What are the key properties of 6-amino-5-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 430.47 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2481465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).