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

C18H18N6O3S — CID 9360551

IUPAC6-amino-1-cyclopropyl-5-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1-c1ccccc1
InChIInChI=1S/C18H18N6O3S/c1-10-21-22-18(23(10)11-5-3-2-4-6-11)28-9-13(25)14-15(19)24(12-7-8-12)17(27)20-16(14)26/h2-6,12H,7-9,19H2,1H3,(H,20,26,27)
InChIKeyCUSIHMHUIJLIAS-UHFFFAOYSA-N
MW398.45 g/mol
LogP1.32
Rot. Bonds6

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

6-amino-1-cyclopropyl-5-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 9360551) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 6-amino-1-cyclopropyl-5-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-cyclopropyl-5-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
PubChem CID9360551
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name6-amino-1-cyclopropyl-5-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1-c1ccccc1
InChIInChI=1S/C18H18N6O3S/c1-10-21-22-18(23(10)11-5-3-2-4-6-11)28-9-13(25)14-15(19)24(12-7-8-12)17(27)20-16(14)26/h2-6,12H,7-9,19H2,1H3,(H,20,26,27)
InChIKeyCUSIHMHUIJLIAS-UHFFFAOYSA-N
XLogP1.32
TPSA128.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-cyclopropyl-5-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-cyclopropyl-5-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione (CID 9360551) is 6-amino-1-cyclopropyl-5-[2-[(5-methyl-4-phenyl-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-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-cyclopropyl-5-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione is Cc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1-c1ccccc1.
What is the InChIKey of 6-amino-1-cyclopropyl-5-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
The InChIKey is CUSIHMHUIJLIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-10-21-22-18(23(10)11-5-3-2-4-6-11)28-9-13(25)14-15(19)24(12-7-8-12)17(27)20-16(14)26/h2-6,12H,7-9,19H2,1H3,(H,20,26,27).
What are the key properties of 6-amino-1-cyclopropyl-5-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
6-amino-1-cyclopropyl-5-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 398.45 g/mol, XLogP of 1.32, 6 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-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 9360551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).