1-[5-chloro-2-(1-methylpiperidin-4-yl)oxyphenyl]-3-(5-cyanopyrazin-2-yl)urea

C18H19ClN6O2 — CID 11338178

IUPAC1-[5-chloro-2-(1-methylpiperidin-4-yl)oxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESCN1CCC(Oc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)CC1
InChIInChI=1S/C18H19ClN6O2/c1-25-6-4-14(5-7-25)27-16-3-2-12(19)8-15(16)23-18(26)24-17-11-21-13(9-20)10-22-17/h2-3,8,10-11,14H,4-7H2,1H3,(H2,22,23,24,26)
InChIKeyWTQRLVNDANHFDI-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.12
Rot. Bonds4

About 1-[5-chloro-2-(1-methylpiperidin-4-yl)oxyphenyl]-3-(5-cyanopyrazin-2-yl)urea

1-[5-chloro-2-(1-methylpiperidin-4-yl)oxyphenyl]-3-(5-cyanopyrazin-2-yl)urea (PubChem CID 11338178) has the molecular formula C18H19ClN6O2 and a molecular weight of 386.84 g/mol. Its IUPAC name is 1-[5-chloro-2-(1-methylpiperidin-4-yl)oxyphenyl]-3-(5-cyanopyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-2-(1-methylpiperidin-4-yl)oxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
PubChem CID11338178
Molecular FormulaC18H19ClN6O2
Molecular Weight386.84 g/mol
Exact Mass386.13
IUPAC Name1-[5-chloro-2-(1-methylpiperidin-4-yl)oxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESCN1CCC(Oc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)CC1
InChIInChI=1S/C18H19ClN6O2/c1-25-6-4-14(5-7-25)27-16-3-2-12(19)8-15(16)23-18(26)24-17-11-21-13(9-20)10-22-17/h2-3,8,10-11,14H,4-7H2,1H3,(H2,22,23,24,26)
InChIKeyWTQRLVNDANHFDI-UHFFFAOYSA-N
XLogP3.12
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(1-methylpiperidin-4-yl)oxyphenyl]-3-(5-cyanopyrazin-2-yl)urea?
The IUPAC name of 1-[5-chloro-2-(1-methylpiperidin-4-yl)oxyphenyl]-3-(5-cyanopyrazin-2-yl)urea (CID 11338178) is 1-[5-chloro-2-(1-methylpiperidin-4-yl)oxyphenyl]-3-(5-cyanopyrazin-2-yl)urea.
What is the SMILES notation for 1-[5-chloro-2-(1-methylpiperidin-4-yl)oxyphenyl]-3-(5-cyanopyrazin-2-yl)urea?
The canonical SMILES for 1-[5-chloro-2-(1-methylpiperidin-4-yl)oxyphenyl]-3-(5-cyanopyrazin-2-yl)urea is CN1CCC(Oc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)CC1.
What is the InChIKey of 1-[5-chloro-2-(1-methylpiperidin-4-yl)oxyphenyl]-3-(5-cyanopyrazin-2-yl)urea?
The InChIKey is WTQRLVNDANHFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2/c1-25-6-4-14(5-7-25)27-16-3-2-12(19)8-15(16)23-18(26)24-17-11-21-13(9-20)10-22-17/h2-3,8,10-11,14H,4-7H2,1H3,(H2,22,23,24,26).
What are the key properties of 1-[5-chloro-2-(1-methylpiperidin-4-yl)oxyphenyl]-3-(5-cyanopyrazin-2-yl)urea?
1-[5-chloro-2-(1-methylpiperidin-4-yl)oxyphenyl]-3-(5-cyanopyrazin-2-yl)urea has a molecular weight of 386.84 g/mol, XLogP of 3.12, 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-(1-methylpiperidin-4-yl)oxyphenyl]-3-(5-cyanopyrazin-2-yl)urea is sourced from PubChem (CID 11338178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).