1-[3-(1,1-difluoroethyl)phenyl]-3-[2-(6-methylpyrazin-2-yl)ethyl]urea

C16H18F2N4O — CID 126825487

IUPAC1-[3-(1,1-difluoroethyl)phenyl]-3-[2-(6-methylpyrazin-2-yl)ethyl]urea
SMILESCc1cncc(CCNC(=O)Nc2cccc(C(C)(F)F)c2)n1
InChIInChI=1S/C16H18F2N4O/c1-11-9-19-10-14(21-11)6-7-20-15(23)22-13-5-3-4-12(8-13)16(2,17)18/h3-5,8-10H,6-7H2,1-2H3,(H2,20,22,23)
InChIKeyDCKPRLJVAATSQV-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.26
Rot. Bonds5

About 1-[3-(1,1-difluoroethyl)phenyl]-3-[2-(6-methylpyrazin-2-yl)ethyl]urea

1-[3-(1,1-difluoroethyl)phenyl]-3-[2-(6-methylpyrazin-2-yl)ethyl]urea (PubChem CID 126825487) has the molecular formula C16H18F2N4O and a molecular weight of 320.34 g/mol. Its IUPAC name is 1-[3-(1,1-difluoroethyl)phenyl]-3-[2-(6-methylpyrazin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(1,1-difluoroethyl)phenyl]-3-[2-(6-methylpyrazin-2-yl)ethyl]urea
PubChem CID126825487
Molecular FormulaC16H18F2N4O
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name1-[3-(1,1-difluoroethyl)phenyl]-3-[2-(6-methylpyrazin-2-yl)ethyl]urea
SMILESCc1cncc(CCNC(=O)Nc2cccc(C(C)(F)F)c2)n1
InChIInChI=1S/C16H18F2N4O/c1-11-9-19-10-14(21-11)6-7-20-15(23)22-13-5-3-4-12(8-13)16(2,17)18/h3-5,8-10H,6-7H2,1-2H3,(H2,20,22,23)
InChIKeyDCKPRLJVAATSQV-UHFFFAOYSA-N
XLogP3.26
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoroethyl)phenyl]-3-[2-(6-methylpyrazin-2-yl)ethyl]urea?
The IUPAC name of 1-[3-(1,1-difluoroethyl)phenyl]-3-[2-(6-methylpyrazin-2-yl)ethyl]urea (CID 126825487) is 1-[3-(1,1-difluoroethyl)phenyl]-3-[2-(6-methylpyrazin-2-yl)ethyl]urea.
What is the SMILES notation for 1-[3-(1,1-difluoroethyl)phenyl]-3-[2-(6-methylpyrazin-2-yl)ethyl]urea?
The canonical SMILES for 1-[3-(1,1-difluoroethyl)phenyl]-3-[2-(6-methylpyrazin-2-yl)ethyl]urea is Cc1cncc(CCNC(=O)Nc2cccc(C(C)(F)F)c2)n1.
What is the InChIKey of 1-[3-(1,1-difluoroethyl)phenyl]-3-[2-(6-methylpyrazin-2-yl)ethyl]urea?
The InChIKey is DCKPRLJVAATSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O/c1-11-9-19-10-14(21-11)6-7-20-15(23)22-13-5-3-4-12(8-13)16(2,17)18/h3-5,8-10H,6-7H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-[3-(1,1-difluoroethyl)phenyl]-3-[2-(6-methylpyrazin-2-yl)ethyl]urea?
1-[3-(1,1-difluoroethyl)phenyl]-3-[2-(6-methylpyrazin-2-yl)ethyl]urea has a molecular weight of 320.34 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoroethyl)phenyl]-3-[2-(6-methylpyrazin-2-yl)ethyl]urea is sourced from PubChem (CID 126825487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).