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

C15H20N6O3S — CID 24649345

IUPAC6-amino-5-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione
SMILESCC(C)(C)c1nc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n[nH]1
InChIInChI=1S/C15H20N6O3S/c1-15(2,3)12-18-13(20-19-12)25-6-8(22)9-10(16)21(7-4-5-7)14(24)17-11(9)23/h7H,4-6,16H2,1-3H3,(H,17,23,24)(H,18,19,20)
InChIKeyNGSLUDKWPOEBNY-UHFFFAOYSA-N
MW364.43 g/mol
LogP0.84
Rot. Bonds5

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

6-amino-5-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione (PubChem CID 24649345) has the molecular formula C15H20N6O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 6-amino-5-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione
PubChem CID24649345
Molecular FormulaC15H20N6O3S
Molecular Weight364.43 g/mol
Exact Mass364.13
IUPAC Name6-amino-5-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione
SMILESCC(C)(C)c1nc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n[nH]1
InChIInChI=1S/C15H20N6O3S/c1-15(2,3)12-18-13(20-19-12)25-6-8(22)9-10(16)21(7-4-5-7)14(24)17-11(9)23/h7H,4-6,16H2,1-3H3,(H,17,23,24)(H,18,19,20)
InChIKeyNGSLUDKWPOEBNY-UHFFFAOYSA-N
XLogP0.84
TPSA139.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione (CID 24649345) is 6-amino-5-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione is CC(C)(C)c1nc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n[nH]1.
What is the InChIKey of 6-amino-5-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione?
The InChIKey is NGSLUDKWPOEBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O3S/c1-15(2,3)12-18-13(20-19-12)25-6-8(22)9-10(16)21(7-4-5-7)14(24)17-11(9)23/h7H,4-6,16H2,1-3H3,(H,17,23,24)(H,18,19,20).
What are the key properties of 6-amino-5-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione?
6-amino-5-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione has a molecular weight of 364.43 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione is sourced from PubChem (CID 24649345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).