1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea

C21H21F2N5O3 — CID 146633047

IUPAC1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
SMILESCOc1cc(F)c(F)cc1-c1cccc(OCc2c(C)cccc2N(N)C(=O)NN)n1
InChIInChI=1S/C21H21F2N5O3/c1-12-5-3-7-18(28(25)21(29)27-24)14(12)11-31-20-8-4-6-17(26-20)13-9-15(22)16(23)10-19(13)30-2/h3-10H,11,24-25H2,1-2H3,(H,27,29)
InChIKeyZBHKTOZXHZYDOM-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.19
Rot. Bonds6

About 1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea

1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea (PubChem CID 146633047) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
PubChem CID146633047
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
SMILESCOc1cc(F)c(F)cc1-c1cccc(OCc2c(C)cccc2N(N)C(=O)NN)n1
InChIInChI=1S/C21H21F2N5O3/c1-12-5-3-7-18(28(25)21(29)27-24)14(12)11-31-20-8-4-6-17(26-20)13-9-15(22)16(23)10-19(13)30-2/h3-10H,11,24-25H2,1-2H3,(H,27,29)
InChIKeyZBHKTOZXHZYDOM-UHFFFAOYSA-N
XLogP3.19
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea?
The IUPAC name of 1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea (CID 146633047) is 1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea?
The canonical SMILES for 1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea is COc1cc(F)c(F)cc1-c1cccc(OCc2c(C)cccc2N(N)C(=O)NN)n1.
What is the InChIKey of 1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea?
The InChIKey is ZBHKTOZXHZYDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-12-5-3-7-18(28(25)21(29)27-24)14(12)11-31-20-8-4-6-17(26-20)13-9-15(22)16(23)10-19(13)30-2/h3-10H,11,24-25H2,1-2H3,(H,27,29).
What are the key properties of 1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea?
1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea has a molecular weight of 429.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea is sourced from PubChem (CID 146633047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).