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

C13H16N6O3S — CID 9441931

IUPAC6-amino-1-cyclopropyl-5-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCCn1cnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O
InChIInChI=1S/C13H16N6O3S/c1-2-18-6-15-17-13(18)23-5-8(20)9-10(14)19(7-3-4-7)12(22)16-11(9)21/h6-7H,2-5,14H2,1H3,(H,16,21,22)
InChIKeyOLKXCNVIQWJVJB-UHFFFAOYSA-N
MW336.38 g/mol
LogP0.04
Rot. Bonds6

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

6-amino-1-cyclopropyl-5-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 9441931) has the molecular formula C13H16N6O3S and a molecular weight of 336.38 g/mol. Its IUPAC name is 6-amino-1-cyclopropyl-5-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-cyclopropyl-5-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
PubChem CID9441931
Molecular FormulaC13H16N6O3S
Molecular Weight336.38 g/mol
Exact Mass336.10
IUPAC Name6-amino-1-cyclopropyl-5-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCCn1cnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O
InChIInChI=1S/C13H16N6O3S/c1-2-18-6-15-17-13(18)23-5-8(20)9-10(14)19(7-3-4-7)12(22)16-11(9)21/h6-7H,2-5,14H2,1H3,(H,16,21,22)
InChIKeyOLKXCNVIQWJVJB-UHFFFAOYSA-N
XLogP0.04
TPSA128.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 50.04
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-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-cyclopropyl-5-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione (CID 9441931) is 6-amino-1-cyclopropyl-5-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-cyclopropyl-5-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-cyclopropyl-5-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione is CCn1cnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-cyclopropyl-5-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
The InChIKey is OLKXCNVIQWJVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3S/c1-2-18-6-15-17-13(18)23-5-8(20)9-10(14)19(7-3-4-7)12(22)16-11(9)21/h6-7H,2-5,14H2,1H3,(H,16,21,22).
What are the key properties of 6-amino-1-cyclopropyl-5-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
6-amino-1-cyclopropyl-5-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 336.38 g/mol, XLogP of 0.04, 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-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 9441931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).