1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea

C16H17F2N3O3 — CID 87009314

IUPAC1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea
SMILESCOc1ccc(NC(=O)NCc2cccc(C)n2)cc1OC(F)F
InChIInChI=1S/C16H17F2N3O3/c1-10-4-3-5-12(20-10)9-19-16(22)21-11-6-7-13(23-2)14(8-11)24-15(17)18/h3-8,15H,9H2,1-2H3,(H2,19,21,22)
InChIKeyOTVCTDUNADHMBU-UHFFFAOYSA-N
MW337.33 g/mol
LogP3.32
Rot. Bonds6

About 1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea

1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea (PubChem CID 87009314) has the molecular formula C16H17F2N3O3 and a molecular weight of 337.33 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea
PubChem CID87009314
Molecular FormulaC16H17F2N3O3
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea
SMILESCOc1ccc(NC(=O)NCc2cccc(C)n2)cc1OC(F)F
InChIInChI=1S/C16H17F2N3O3/c1-10-4-3-5-12(20-10)9-19-16(22)21-11-6-7-13(23-2)14(8-11)24-15(17)18/h3-8,15H,9H2,1-2H3,(H2,19,21,22)
InChIKeyOTVCTDUNADHMBU-UHFFFAOYSA-N
XLogP3.32
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea?
The IUPAC name of 1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea (CID 87009314) is 1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea?
The canonical SMILES for 1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea is COc1ccc(NC(=O)NCc2cccc(C)n2)cc1OC(F)F.
What is the InChIKey of 1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea?
The InChIKey is OTVCTDUNADHMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O3/c1-10-4-3-5-12(20-10)9-19-16(22)21-11-6-7-13(23-2)14(8-11)24-15(17)18/h3-8,15H,9H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea?
1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea has a molecular weight of 337.33 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea is sourced from PubChem (CID 87009314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).