1-[5-chloro-2-(oxolan-3-yloxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea

C16H14ClN5O3 — CID 11187517

IUPAC1-[5-chloro-2-(oxolan-3-yloxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESN#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OC2CCOC2)cn1
InChIInChI=1S/C16H14ClN5O3/c17-10-1-2-14(25-12-3-4-24-9-12)13(5-10)21-16(23)22-15-8-19-11(6-18)7-20-15/h1-2,5,7-8,12H,3-4,9H2,(H2,20,21,22,23)
InChIKeyYPNTXIYIFCQOMG-UHFFFAOYSA-N
MW359.77 g/mol
LogP2.81
Rot. Bonds4

About 1-[5-chloro-2-(oxolan-3-yloxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea

1-[5-chloro-2-(oxolan-3-yloxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea (PubChem CID 11187517) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is 1-[5-chloro-2-(oxolan-3-yloxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-2-(oxolan-3-yloxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea
PubChem CID11187517
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Name1-[5-chloro-2-(oxolan-3-yloxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESN#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OC2CCOC2)cn1
InChIInChI=1S/C16H14ClN5O3/c17-10-1-2-14(25-12-3-4-24-9-12)13(5-10)21-16(23)22-15-8-19-11(6-18)7-20-15/h1-2,5,7-8,12H,3-4,9H2,(H2,20,21,22,23)
InChIKeyYPNTXIYIFCQOMG-UHFFFAOYSA-N
XLogP2.81
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

18-Chloro-11,12,13,14-tetrahydro-1H,10H-8,4-(azeno)-9,15,1,3,6-benzodioxatriazacycloheptadecin-2-one
CID 11348631
1-(5-Chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-YL)urea
CID 16122643
7-Chloro-8-[2-(dimethylamino)ethoxy]-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
CID 11305731
8-(3-Aminopropoxy)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
CID 16125023
3-{5-Chloro-2-[(1-methylpiperidin-4-yl)oxy]phenyl}-1-(5-cyanopyrazin-2-yl)urea
CID 11338178
3-(5-Chloro-2-{[1-(dimethylamino)propan-2-yl]oxy}phenyl)-1-(5-cyanopyrazin-2-yl)urea
CID 11417488
7-Chloro-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
CID 11428760
3-(5-Chloro-2-methoxyphenyl)-1-(6-{[1-(dimethylamino)propan-2-yl]oxy}pyrazin-2-yl)urea
CID 16124959
1-(5-Chloro-2-methoxyphenyl)-3-pyrazin-2-ylurea
CID 3427828
7-Chloro-3-oxo-8-(pyridin-2-ylmethoxy)-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
CID 11155895
7-Chloro-8-(dimethylamino)-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
CID 11200878
3-[5-Chloro-2-(oxan-4-yloxy)phenyl]-1-(5-cyanopyrazin-2-yl)urea
CID 11268805

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(oxolan-3-yloxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The IUPAC name of 1-[5-chloro-2-(oxolan-3-yloxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea (CID 11187517) is 1-[5-chloro-2-(oxolan-3-yloxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea.
What is the SMILES notation for 1-[5-chloro-2-(oxolan-3-yloxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The canonical SMILES for 1-[5-chloro-2-(oxolan-3-yloxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea is N#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OC2CCOC2)cn1.
What is the InChIKey of 1-[5-chloro-2-(oxolan-3-yloxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The InChIKey is YPNTXIYIFCQOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c17-10-1-2-14(25-12-3-4-24-9-12)13(5-10)21-16(23)22-15-8-19-11(6-18)7-20-15/h1-2,5,7-8,12H,3-4,9H2,(H2,20,21,22,23).
What are the key properties of 1-[5-chloro-2-(oxolan-3-yloxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea?
1-[5-chloro-2-(oxolan-3-yloxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea has a molecular weight of 359.77 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(oxolan-3-yloxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea is sourced from PubChem (CID 11187517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).