6-amino-1-cyclopropyl-5-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

C24H21FN6O3S — CID 24518381

IUPAC6-amino-1-cyclopropyl-5-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C24H21FN6O3S/c1-13-6-8-15(9-7-13)31-21(16-4-2-3-5-17(16)25)28-29-24(31)35-12-18(32)19-20(26)30(14-10-11-14)23(34)27-22(19)33/h2-9,14H,10-12,26H2,1H3,(H,27,33,34)
InChIKeyBRGWJDODPAQYKO-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.12
Rot. Bonds7

About 6-amino-1-cyclopropyl-5-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

6-amino-1-cyclopropyl-5-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 24518381) has the molecular formula C24H21FN6O3S and a molecular weight of 492.54 g/mol. Its IUPAC name is 6-amino-1-cyclopropyl-5-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-cyclopropyl-5-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
PubChem CID24518381
Molecular FormulaC24H21FN6O3S
Molecular Weight492.54 g/mol
Exact Mass492.14
IUPAC Name6-amino-1-cyclopropyl-5-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C24H21FN6O3S/c1-13-6-8-15(9-7-13)31-21(16-4-2-3-5-17(16)25)28-29-24(31)35-12-18(32)19-20(26)30(14-10-11-14)23(34)27-22(19)33/h2-9,14H,10-12,26H2,1H3,(H,27,33,34)
InChIKeyBRGWJDODPAQYKO-UHFFFAOYSA-N
XLogP3.12
TPSA128.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-amino-1-cyclopropyl-5-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 34788383
6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione
CID 24521406
6-amino-1-cyclopropyl-5-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 9467636
6-amino-1-cyclopropyl-5-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 9360291
6-amino-1-cyclopropyl-5-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 24518376
N-(dicyclopropylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31029311
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7626127
6-amino-1-cyclopropyl-5-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 24600717
ethyl 4-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 3280301
6-amino-1-cyclopropyl-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione
CID 9360297
1-(azepan-1-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2595778
6-amino-1-cyclopropyl-5-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 46642399

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-cyclopropyl-5-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-cyclopropyl-5-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (CID 24518381) is 6-amino-1-cyclopropyl-5-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-cyclopropyl-5-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-cyclopropyl-5-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is Cc1ccc(-n2c(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nnc2-c2ccccc2F)cc1.
What is the InChIKey of 6-amino-1-cyclopropyl-5-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The InChIKey is BRGWJDODPAQYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3S/c1-13-6-8-15(9-7-13)31-21(16-4-2-3-5-17(16)25)28-29-24(31)35-12-18(32)19-20(26)30(14-10-11-14)23(34)27-22(19)33/h2-9,14H,10-12,26H2,1H3,(H,27,33,34).
What are the key properties of 6-amino-1-cyclopropyl-5-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
6-amino-1-cyclopropyl-5-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 492.54 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-cyclopropyl-5-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 24518381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).