6-amino-1-cyclopropyl-5-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrimidine-2,4-dione

C21H20N6O4S — CID 55578410

IUPAC6-amino-1-cyclopropyl-5-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCOc1ccc2c(C)cc3nnc(SCC(=O)c4c(N)n(C5CC5)c(=O)[nH]c4=O)n3c2c1
InChIInChI=1S/C21H20N6O4S/c1-10-7-16-24-25-21(27(16)14-8-12(31-2)5-6-13(10)14)32-9-15(28)17-18(22)26(11-3-4-11)20(30)23-19(17)29/h5-8,11H,3-4,9,22H2,1-2H3,(H,23,29,30)
InChIKeyFLUWDUDFCYJTAB-UHFFFAOYSA-N
MW452.50 g/mol
LogP1.94
Rot. Bonds6

About 6-amino-1-cyclopropyl-5-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrimidine-2,4-dione

6-amino-1-cyclopropyl-5-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 55578410) has the molecular formula C21H20N6O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 6-amino-1-cyclopropyl-5-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-cyclopropyl-5-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
PubChem CID55578410
Molecular FormulaC21H20N6O4S
Molecular Weight452.50 g/mol
Exact Mass452.13
IUPAC Name6-amino-1-cyclopropyl-5-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCOc1ccc2c(C)cc3nnc(SCC(=O)c4c(N)n(C5CC5)c(=O)[nH]c4=O)n3c2c1
InChIInChI=1S/C21H20N6O4S/c1-10-7-16-24-25-21(27(16)14-8-12(31-2)5-6-13(10)14)32-9-15(28)17-18(22)26(11-3-4-11)20(30)23-19(17)29/h5-8,11H,3-4,9,22H2,1-2H3,(H,23,29,30)
InChIKeyFLUWDUDFCYJTAB-UHFFFAOYSA-N
XLogP1.94
TPSA137.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-cyclopropyl-5-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-cyclopropyl-5-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrimidine-2,4-dione (CID 55578410) is 6-amino-1-cyclopropyl-5-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-cyclopropyl-5-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-cyclopropyl-5-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrimidine-2,4-dione is COc1ccc2c(C)cc3nnc(SCC(=O)c4c(N)n(C5CC5)c(=O)[nH]c4=O)n3c2c1.
What is the InChIKey of 6-amino-1-cyclopropyl-5-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
The InChIKey is FLUWDUDFCYJTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4S/c1-10-7-16-24-25-21(27(16)14-8-12(31-2)5-6-13(10)14)32-9-15(28)17-18(22)26(11-3-4-11)20(30)23-19(17)29/h5-8,11H,3-4,9,22H2,1-2H3,(H,23,29,30).
What are the key properties of 6-amino-1-cyclopropyl-5-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
6-amino-1-cyclopropyl-5-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 452.50 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-cyclopropyl-5-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 55578410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).