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

C21H25FN6O4S — CID 24565518

IUPAC6-amino-5-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
SMILESCOCCn1c(N)c(C(=O)CSc2nnc(-c3ccccc3F)n2CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H25FN6O4S/c1-12(2)10-28-18(13-6-4-5-7-14(13)22)25-26-21(28)33-11-15(29)16-17(23)27(8-9-32-3)20(31)24-19(16)30/h4-7,12H,8-11,23H2,1-3H3,(H,24,30,31)
InChIKeyOWWHDOFDKUTDJK-UHFFFAOYSA-N
MW476.53 g/mol
LogP1.79
Rot. Bonds10

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

6-amino-5-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione (PubChem CID 24565518) has the molecular formula C21H25FN6O4S and a molecular weight of 476.53 g/mol. Its IUPAC name is 6-amino-5-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
PubChem CID24565518
Molecular FormulaC21H25FN6O4S
Molecular Weight476.53 g/mol
Exact Mass476.16
IUPAC Name6-amino-5-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
SMILESCOCCn1c(N)c(C(=O)CSc2nnc(-c3ccccc3F)n2CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H25FN6O4S/c1-12(2)10-28-18(13-6-4-5-7-14(13)22)25-26-21(28)33-11-15(29)16-17(23)27(8-9-32-3)20(31)24-19(16)30/h4-7,12H,8-11,23H2,1-3H3,(H,24,30,31)
InChIKeyOWWHDOFDKUTDJK-UHFFFAOYSA-N
XLogP1.79
TPSA137.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

6-amino-5-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 42455691
6-amino-1-(2-methoxyethyl)-5-[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 24567591
6-amino-5-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 24566226
6-amino-1-(2-methoxyethyl)-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 24571774
1-(3-fluoro-4-methoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 34427936
6-amino-1-(2-methylpropyl)-5-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 46667648
3-[3-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 24652063
methyl 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 78788886
1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18279377
6-amino-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 30908873
N-benzyl-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2578085
N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3691999

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione (CID 24565518) is 6-amino-5-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione is COCCn1c(N)c(C(=O)CSc2nnc(-c3ccccc3F)n2CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-5-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The InChIKey is OWWHDOFDKUTDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O4S/c1-12(2)10-28-18(13-6-4-5-7-14(13)22)25-26-21(28)33-11-15(29)16-17(23)27(8-9-32-3)20(31)24-19(16)30/h4-7,12H,8-11,23H2,1-3H3,(H,24,30,31).
What are the key properties of 6-amino-5-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
6-amino-5-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione has a molecular weight of 476.53 g/mol, XLogP of 1.79, 10 rotatable bonds, 2 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-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 24565518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).