1-(2,6-difluorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]urea

C13H13F2N5O3 — CID 122252778

IUPAC1-(2,6-difluorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]urea
SMILESCOc1nc(CNC(=O)Nc2c(F)cccc2F)nc(OC)n1
InChIInChI=1S/C13H13F2N5O3/c1-22-12-17-9(18-13(20-12)23-2)6-16-11(21)19-10-7(14)4-3-5-8(10)15/h3-5H,6H2,1-2H3,(H2,16,19,21)
InChIKeyHVFBIFSSWIRCAC-UHFFFAOYSA-N
MW325.28 g/mol
LogP1.49
Rot. Bonds5

About 1-(2,6-difluorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]urea

1-(2,6-difluorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]urea (PubChem CID 122252778) has the molecular formula C13H13F2N5O3 and a molecular weight of 325.28 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]urea
PubChem CID122252778
Molecular FormulaC13H13F2N5O3
Molecular Weight325.28 g/mol
Exact Mass325.10
IUPAC Name1-(2,6-difluorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]urea
SMILESCOc1nc(CNC(=O)Nc2c(F)cccc2F)nc(OC)n1
InChIInChI=1S/C13H13F2N5O3/c1-22-12-17-9(18-13(20-12)23-2)6-16-11(21)19-10-7(14)4-3-5-8(10)15/h3-5H,6H2,1-2H3,(H2,16,19,21)
InChIKeyHVFBIFSSWIRCAC-UHFFFAOYSA-N
XLogP1.49
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methoxyphenyl)urea
CID 122252739
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 121137400
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(2-methoxyphenyl)urea
CID 121016835
1-(2,6-difluorophenyl)-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 47032147
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 121137397
1-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-3-(3-methoxyphenyl)urea
CID 122252907
N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-2-(2-fluorophenoxy)propanamide
CID 121137500
1-(2,6-difluorophenyl)-3-[(2-methylphenyl)methyl]urea
CID 47133130
1-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122253099
1-(2,6-difluorophenyl)-3-(2,6-dimethoxyphenyl)urea
CID 108867921
1-(2,6-difluorophenyl)-3-propylurea
CID 21161249
1-(3,4-difluorophenyl)-3-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]urea
CID 122253781

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]urea (CID 122252778) is 1-(2,6-difluorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]urea is COc1nc(CNC(=O)Nc2c(F)cccc2F)nc(OC)n1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]urea?
The InChIKey is HVFBIFSSWIRCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N5O3/c1-22-12-17-9(18-13(20-12)23-2)6-16-11(21)19-10-7(14)4-3-5-8(10)15/h3-5H,6H2,1-2H3,(H2,16,19,21).
What are the key properties of 1-(2,6-difluorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]urea?
1-(2,6-difluorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]urea has a molecular weight of 325.28 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]urea is sourced from PubChem (CID 122252778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).