6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione

C22H26N6O3S — CID 24521406

IUPAC6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione
SMILESCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26N6O3S/c1-22(2,3)13-7-5-12(6-8-13)18-25-26-21(27(18)4)32-11-15(29)16-17(23)28(14-9-10-14)20(31)24-19(16)30/h5-8,14H,9-11,23H2,1-4H3,(H,24,30,31)
InChIKeyIZYKNPOHQWGUEG-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.52
Rot. Bonds6

About 6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione

6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione (PubChem CID 24521406) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione
PubChem CID24521406
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione
SMILESCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26N6O3S/c1-22(2,3)13-7-5-12(6-8-13)18-25-26-21(27(18)4)32-11-15(29)16-17(23)28(14-9-10-14)20(31)24-19(16)30/h5-8,14H,9-11,23H2,1-4H3,(H,24,30,31)
InChIKeyIZYKNPOHQWGUEG-UHFFFAOYSA-N
XLogP2.52
TPSA128.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

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-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 24518381
6-amino-5-[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrimidine-2,4-dione
CID 8723615
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-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 24600717
6-amino-1-cyclopropyl-5-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 40862707
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-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione
CID 24649345
6-amino-1-cyclopropyl-5-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 27277598
6-amino-1-cyclopropyl-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione
CID 9360297
6-amino-1-cyclopropyl-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 30908809
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-5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione?
The IUPAC name of 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) is 6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione is Cn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione?
The InChIKey is IZYKNPOHQWGUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-22(2,3)13-7-5-12(6-8-13)18-25-26-21(27(18)4)32-11-15(29)16-17(23)28(14-9-10-14)20(31)24-19(16)30/h5-8,14H,9-11,23H2,1-4H3,(H,24,30,31).
What are the key properties of 6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione?
6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione has a molecular weight of 454.56 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione is sourced from PubChem (CID 24521406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).