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

C12H14N6O3S — CID 9268503

IUPAC6-amino-1-cyclopropyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCn1cnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O
InChIInChI=1S/C12H14N6O3S/c1-17-5-14-16-12(17)22-4-7(19)8-9(13)18(6-2-3-6)11(21)15-10(8)20/h5-6H,2-4,13H2,1H3,(H,15,20,21)
InChIKeyYNOHHQMKYCJDBE-UHFFFAOYSA-N
MW322.35 g/mol
LogP-0.44
Rot. Bonds5

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

6-amino-1-cyclopropyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 9268503) has the molecular formula C12H14N6O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is 6-amino-1-cyclopropyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-cyclopropyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
PubChem CID9268503
Molecular FormulaC12H14N6O3S
Molecular Weight322.35 g/mol
Exact Mass322.08
IUPAC Name6-amino-1-cyclopropyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCn1cnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O
InChIInChI=1S/C12H14N6O3S/c1-17-5-14-16-12(17)22-4-7(19)8-9(13)18(6-2-3-6)11(21)15-10(8)20/h5-6H,2-4,13H2,1H3,(H,15,20,21)
InChIKeyYNOHHQMKYCJDBE-UHFFFAOYSA-N
XLogP-0.44
TPSA128.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 5-0.44
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-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-cyclopropyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione (CID 9268503) is 6-amino-1-cyclopropyl-5-[2-[(4-methyl-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-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-cyclopropyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione is Cn1cnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-cyclopropyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
The InChIKey is YNOHHQMKYCJDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3S/c1-17-5-14-16-12(17)22-4-7(19)8-9(13)18(6-2-3-6)11(21)15-10(8)20/h5-6H,2-4,13H2,1H3,(H,15,20,21).
What are the key properties of 6-amino-1-cyclopropyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
6-amino-1-cyclopropyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 322.35 g/mol, XLogP of -0.44, 5 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-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 9268503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).