1-ethyl-3-[5-[2-(1-hydroxy-2-morpholin-4-ylethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

C25H27N7O3S — CID 71765071

IUPAC1-ethyl-3-[5-[2-(1-hydroxy-2-morpholin-4-ylethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(O)CN4CCOCC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C25H27N7O3S/c1-2-26-24(34)31-25-30-20-12-16(11-18(22(20)36-25)19-5-3-4-6-27-19)17-13-28-23(29-14-17)21(33)15-32-7-9-35-10-8-32/h3-6,11-14,21,33H,2,7-10,15H2,1H3,(H2,26,30,31,34)
InChIKeyUKMKVCUXCNKRPN-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.32
Rot. Bonds7

About 1-ethyl-3-[5-[2-(1-hydroxy-2-morpholin-4-ylethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[5-[2-(1-hydroxy-2-morpholin-4-ylethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 71765071) has the molecular formula C25H27N7O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-(1-hydroxy-2-morpholin-4-ylethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[2-(1-hydroxy-2-morpholin-4-ylethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
PubChem CID71765071
Molecular FormulaC25H27N7O3S
Molecular Weight505.60 g/mol
Exact Mass505.19
IUPAC Name1-ethyl-3-[5-[2-(1-hydroxy-2-morpholin-4-ylethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(O)CN4CCOCC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C25H27N7O3S/c1-2-26-24(34)31-25-30-20-12-16(11-18(22(20)36-25)19-5-3-4-6-27-19)17-13-28-23(29-14-17)21(33)15-32-7-9-35-10-8-32/h3-6,11-14,21,33H,2,7-10,15H2,1H3,(H2,26,30,31,34)
InChIKeyUKMKVCUXCNKRPN-UHFFFAOYSA-N
XLogP3.32
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[2-(1-hydroxy-2-morpholin-4-ylethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-[2-(1-hydroxy-2-morpholin-4-ylethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 71765071) is 1-ethyl-3-[5-[2-(1-hydroxy-2-morpholin-4-ylethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[2-(1-hydroxy-2-morpholin-4-ylethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-[2-(1-hydroxy-2-morpholin-4-ylethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(O)CN4CCOCC4)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[5-[2-(1-hydroxy-2-morpholin-4-ylethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The InChIKey is UKMKVCUXCNKRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3S/c1-2-26-24(34)31-25-30-20-12-16(11-18(22(20)36-25)19-5-3-4-6-27-19)17-13-28-23(29-14-17)21(33)15-32-7-9-35-10-8-32/h3-6,11-14,21,33H,2,7-10,15H2,1H3,(H2,26,30,31,34).
What are the key properties of 1-ethyl-3-[5-[2-(1-hydroxy-2-morpholin-4-ylethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[5-[2-(1-hydroxy-2-morpholin-4-ylethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 505.60 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[2-(1-hydroxy-2-morpholin-4-ylethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 71765071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).