1-[5-chloro-2-methoxy-4-(piperidin-1-ylmethyl)phenyl]-3-(5-cyanopyrazin-2-yl)urea

C19H21ClN6O2 — CID 23646814

IUPAC1-[5-chloro-2-methoxy-4-(piperidin-1-ylmethyl)phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESCOc1cc(CN2CCCCC2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIInChI=1S/C19H21ClN6O2/c1-28-17-7-13(12-26-5-3-2-4-6-26)15(20)8-16(17)24-19(27)25-18-11-22-14(9-21)10-23-18/h7-8,10-11H,2-6,12H2,1H3,(H2,23,24,25,27)
InChIKeyMJMWZFLAXXUPEE-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.64
Rot. Bonds5

About 1-[5-chloro-2-methoxy-4-(piperidin-1-ylmethyl)phenyl]-3-(5-cyanopyrazin-2-yl)urea

1-[5-chloro-2-methoxy-4-(piperidin-1-ylmethyl)phenyl]-3-(5-cyanopyrazin-2-yl)urea (PubChem CID 23646814) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-[5-chloro-2-methoxy-4-(piperidin-1-ylmethyl)phenyl]-3-(5-cyanopyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-2-methoxy-4-(piperidin-1-ylmethyl)phenyl]-3-(5-cyanopyrazin-2-yl)urea
PubChem CID23646814
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name1-[5-chloro-2-methoxy-4-(piperidin-1-ylmethyl)phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESCOc1cc(CN2CCCCC2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIInChI=1S/C19H21ClN6O2/c1-28-17-7-13(12-26-5-3-2-4-6-26)15(20)8-16(17)24-19(27)25-18-11-22-14(9-21)10-23-18/h7-8,10-11H,2-6,12H2,1H3,(H2,23,24,25,27)
InChIKeyMJMWZFLAXXUPEE-UHFFFAOYSA-N
XLogP3.64
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-(5-Chloro-2-methoxyphenyl)-3-pyrazin-2-ylurea
CID 3427828
3-[5-Chloro-2-(oxolan-3-yloxy)phenyl]-1-(5-cyanopyrazin-2-yl)urea
CID 11187517
7-Chloro-8-(3-hydroxybut-1-yn-1-yl)-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 11189930
7-Chloro-8-(2,3-dihydroxypropyl)-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 11236215
3-[5-Chloro-2-(oxan-4-yloxy)phenyl]-1-(5-cyanopyrazin-2-yl)urea
CID 11268805
7-Chloro-8-(3-hydroxypropyl)-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 11362471
7-Chloro-8-[3-(diethylamino)prop-1-yn-1-yl]-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 11397537
3-{5-Chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl}-1-(5-cyanopyrazin-2-yl)urea
CID 11406175
7-Chloro-8-(3-hydroxyprop-1-yn-1-yl)-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 11418927

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-methoxy-4-(piperidin-1-ylmethyl)phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The IUPAC name of 1-[5-chloro-2-methoxy-4-(piperidin-1-ylmethyl)phenyl]-3-(5-cyanopyrazin-2-yl)urea (CID 23646814) is 1-[5-chloro-2-methoxy-4-(piperidin-1-ylmethyl)phenyl]-3-(5-cyanopyrazin-2-yl)urea.
What is the SMILES notation for 1-[5-chloro-2-methoxy-4-(piperidin-1-ylmethyl)phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The canonical SMILES for 1-[5-chloro-2-methoxy-4-(piperidin-1-ylmethyl)phenyl]-3-(5-cyanopyrazin-2-yl)urea is COc1cc(CN2CCCCC2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1.
What is the InChIKey of 1-[5-chloro-2-methoxy-4-(piperidin-1-ylmethyl)phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The InChIKey is MJMWZFLAXXUPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-28-17-7-13(12-26-5-3-2-4-6-26)15(20)8-16(17)24-19(27)25-18-11-22-14(9-21)10-23-18/h7-8,10-11H,2-6,12H2,1H3,(H2,23,24,25,27).
What are the key properties of 1-[5-chloro-2-methoxy-4-(piperidin-1-ylmethyl)phenyl]-3-(5-cyanopyrazin-2-yl)urea?
1-[5-chloro-2-methoxy-4-(piperidin-1-ylmethyl)phenyl]-3-(5-cyanopyrazin-2-yl)urea has a molecular weight of 400.87 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-methoxy-4-(piperidin-1-ylmethyl)phenyl]-3-(5-cyanopyrazin-2-yl)urea is sourced from PubChem (CID 23646814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).