ethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate

C20H19N5O4S — CID 2569885

IUPACethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CSc3nc4nc(C)cc(C)n4n3)cc(=O)oc2c1
InChIInChI=1S/C20H19N5O4S/c1-4-28-20(27)22-14-5-6-15-13(8-17(26)29-16(15)9-14)10-30-19-23-18-21-11(2)7-12(3)25(18)24-19/h5-9H,4,10H2,1-3H3,(H,22,27)
InChIKeyXWWWPWVBRHNDRI-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.71
Rot. Bonds5

About ethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate

ethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate (PubChem CID 2569885) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is ethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
PubChem CID2569885
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Nameethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CSc3nc4nc(C)cc(C)n4n3)cc(=O)oc2c1
InChIInChI=1S/C20H19N5O4S/c1-4-28-20(27)22-14-5-6-15-13(8-17(26)29-16(15)9-14)10-30-19-23-18-21-11(2)7-12(3)25(18)24-19/h5-9H,4,10H2,1-3H3,(H,22,27)
InChIKeyXWWWPWVBRHNDRI-UHFFFAOYSA-N
XLogP3.71
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
The IUPAC name of ethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate (CID 2569885) is ethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
The canonical SMILES for ethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate is CCOC(=O)Nc1ccc2c(CSc3nc4nc(C)cc(C)n4n3)cc(=O)oc2c1.
What is the InChIKey of ethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
The InChIKey is XWWWPWVBRHNDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-4-28-20(27)22-14-5-6-15-13(8-17(26)29-16(15)9-14)10-30-19-23-18-21-11(2)7-12(3)25(18)24-19/h5-9H,4,10H2,1-3H3,(H,22,27).
What are the key properties of ethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
ethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate has a molecular weight of 425.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 2569885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).