1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea

C19H17N7OS — CID 24864399

IUPAC1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N)nc3)cc(-c3cccnc3)c2s1
InChIInChI=1S/C19H17N7OS/c1-2-22-18(27)26-19-25-15-7-12(13-9-23-17(20)24-10-13)6-14(16(15)28-19)11-4-3-5-21-8-11/h3-10H,2H2,1H3,(H2,20,23,24)(H2,22,25,26,27)
InChIKeyHPBSMKUOLBZKIE-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.54
Rot. Bonds4

About 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea

1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea (PubChem CID 24864399) has the molecular formula C19H17N7OS and a molecular weight of 391.46 g/mol. Its IUPAC name is 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea
PubChem CID24864399
Molecular FormulaC19H17N7OS
Molecular Weight391.46 g/mol
Exact Mass391.12
IUPAC Name1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N)nc3)cc(-c3cccnc3)c2s1
InChIInChI=1S/C19H17N7OS/c1-2-22-18(27)26-19-25-15-7-12(13-9-23-17(20)24-10-13)6-14(16(15)28-19)11-4-3-5-21-8-11/h3-10H,2H2,1H3,(H2,20,23,24)(H2,22,25,26,27)
InChIKeyHPBSMKUOLBZKIE-UHFFFAOYSA-N
XLogP3.54
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea (CID 24864399) is 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3cnc(N)nc3)cc(-c3cccnc3)c2s1.
What is the InChIKey of 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The InChIKey is HPBSMKUOLBZKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7OS/c1-2-22-18(27)26-19-25-15-7-12(13-9-23-17(20)24-10-13)6-14(16(15)28-19)11-4-3-5-21-8-11/h3-10H,2H2,1H3,(H2,20,23,24)(H2,22,25,26,27).
What are the key properties of 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea has a molecular weight of 391.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 24864399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).