1-[6-(2-methoxypyrimidin-5-yl)-5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea

C16H16N6O2S — CID 44553353

IUPAC1-[6-(2-methoxypyrimidin-5-yl)-5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1nc2cc(-c3cnc(OC)nc3)c(C)nc2s1
InChIInChI=1S/C16H16N6O2S/c1-4-5-17-14(23)22-16-21-12-6-11(9(2)20-13(12)25-16)10-7-18-15(24-3)19-8-10/h4,6-8H,1,5H2,2-3H3,(H2,17,21,22,23)
InChIKeyGEJIZNBRSSMRMD-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.77
Rot. Bonds5

About 1-[6-(2-methoxypyrimidin-5-yl)-5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea

1-[6-(2-methoxypyrimidin-5-yl)-5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea (PubChem CID 44553353) has the molecular formula C16H16N6O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is 1-[6-(2-methoxypyrimidin-5-yl)-5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[6-(2-methoxypyrimidin-5-yl)-5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea
PubChem CID44553353
Molecular FormulaC16H16N6O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC Name1-[6-(2-methoxypyrimidin-5-yl)-5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1nc2cc(-c3cnc(OC)nc3)c(C)nc2s1
InChIInChI=1S/C16H16N6O2S/c1-4-5-17-14(23)22-16-21-12-6-11(9(2)20-13(12)25-16)10-7-18-15(24-3)19-8-10/h4,6-8H,1,5H2,2-3H3,(H2,17,21,22,23)
InChIKeyGEJIZNBRSSMRMD-UHFFFAOYSA-N
XLogP2.77
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methoxypyrimidin-5-yl)-5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea?
The IUPAC name of 1-[6-(2-methoxypyrimidin-5-yl)-5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea (CID 44553353) is 1-[6-(2-methoxypyrimidin-5-yl)-5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[6-(2-methoxypyrimidin-5-yl)-5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea?
The canonical SMILES for 1-[6-(2-methoxypyrimidin-5-yl)-5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea is C=CCNC(=O)Nc1nc2cc(-c3cnc(OC)nc3)c(C)nc2s1.
What is the InChIKey of 1-[6-(2-methoxypyrimidin-5-yl)-5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea?
The InChIKey is GEJIZNBRSSMRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S/c1-4-5-17-14(23)22-16-21-12-6-11(9(2)20-13(12)25-16)10-7-18-15(24-3)19-8-10/h4,6-8H,1,5H2,2-3H3,(H2,17,21,22,23).
What are the key properties of 1-[6-(2-methoxypyrimidin-5-yl)-5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea?
1-[6-(2-methoxypyrimidin-5-yl)-5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea has a molecular weight of 356.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methoxypyrimidin-5-yl)-5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea is sourced from PubChem (CID 44553353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).