1-ethyl-3-[5-(oxolan-3-ylmethoxy)-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

C18H20N6O3S — CID 59352787

IUPAC1-ethyl-3-[5-(oxolan-3-ylmethoxy)-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cncnc3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C18H20N6O3S/c1-2-21-17(25)24-18-22-14-5-13(12-6-19-10-20-7-12)15(23-16(14)28-18)27-9-11-3-4-26-8-11/h5-7,10-11H,2-4,8-9H2,1H3,(H2,21,22,24,25)
InChIKeyGVEJQEIIQCQRCC-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.70
Rot. Bonds6

About 1-ethyl-3-[5-(oxolan-3-ylmethoxy)-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

1-ethyl-3-[5-(oxolan-3-ylmethoxy)-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (PubChem CID 59352787) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 1-ethyl-3-[5-(oxolan-3-ylmethoxy)-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-(oxolan-3-ylmethoxy)-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
PubChem CID59352787
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name1-ethyl-3-[5-(oxolan-3-ylmethoxy)-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cncnc3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C18H20N6O3S/c1-2-21-17(25)24-18-22-14-5-13(12-6-19-10-20-7-12)15(23-16(14)28-18)27-9-11-3-4-26-8-11/h5-7,10-11H,2-4,8-9H2,1H3,(H2,21,22,24,25)
InChIKeyGVEJQEIIQCQRCC-UHFFFAOYSA-N
XLogP2.70
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

CID 59352802
CID 59352802
CID 72713515
CID 72713515
CID 72713518
CID 72713518
CID 168274325
CID 168274325
CID 59352798
CID 59352798
CID 59352805
CID 59352805
CID 59352810
CID 59352810
CID 59352812
CID 59352812
CID 59352819
CID 59352819
CID 59352824
CID 59352824
CID 59352825
CID 59352825
CID 59352842
CID 59352842

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-(oxolan-3-ylmethoxy)-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-(oxolan-3-ylmethoxy)-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (CID 59352787) is 1-ethyl-3-[5-(oxolan-3-ylmethoxy)-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-(oxolan-3-ylmethoxy)-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-(oxolan-3-ylmethoxy)-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cncnc3)c(OCC3CCOC3)nc2s1.
What is the InChIKey of 1-ethyl-3-[5-(oxolan-3-ylmethoxy)-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The InChIKey is GVEJQEIIQCQRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-2-21-17(25)24-18-22-14-5-13(12-6-19-10-20-7-12)15(23-16(14)28-18)27-9-11-3-4-26-8-11/h5-7,10-11H,2-4,8-9H2,1H3,(H2,21,22,24,25).
What are the key properties of 1-ethyl-3-[5-(oxolan-3-ylmethoxy)-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
1-ethyl-3-[5-(oxolan-3-ylmethoxy)-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea has a molecular weight of 400.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-(oxolan-3-ylmethoxy)-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is sourced from PubChem (CID 59352787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).