1,3-diamino-1-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-fluorophenyl]-3-methylurea

C14H15ClFN5O2 — CID 134547895

IUPAC1,3-diamino-1-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-fluorophenyl]-3-methylurea
SMILESCN(N)C(=O)N(N)c1cccc(F)c1COc1cnccc1Cl
InChIInChI=1S/C14H15ClFN5O2/c1-20(17)14(22)21(18)12-4-2-3-11(16)9(12)8-23-13-7-19-6-5-10(13)15/h2-7H,8,17-18H2,1H3
InChIKeyFIOVEGNVANEXGI-UHFFFAOYSA-N
MW339.76 g/mol
LogP2.06
Rot. Bonds4

About 1,3-diamino-1-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-fluorophenyl]-3-methylurea

1,3-diamino-1-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-fluorophenyl]-3-methylurea (PubChem CID 134547895) has the molecular formula C14H15ClFN5O2 and a molecular weight of 339.76 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-fluorophenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-fluorophenyl]-3-methylurea
PubChem CID134547895
Molecular FormulaC14H15ClFN5O2
Molecular Weight339.76 g/mol
Exact Mass339.09
IUPAC Name1,3-diamino-1-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-fluorophenyl]-3-methylurea
SMILESCN(N)C(=O)N(N)c1cccc(F)c1COc1cnccc1Cl
InChIInChI=1S/C14H15ClFN5O2/c1-20(17)14(22)21(18)12-4-2-3-11(16)9(12)8-23-13-7-19-6-5-10(13)15/h2-7H,8,17-18H2,1H3
InChIKeyFIOVEGNVANEXGI-UHFFFAOYSA-N
XLogP2.06
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-fluorophenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-fluorophenyl]-3-methylurea (CID 134547895) is 1,3-diamino-1-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-fluorophenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-fluorophenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-fluorophenyl]-3-methylurea is CN(N)C(=O)N(N)c1cccc(F)c1COc1cnccc1Cl.
What is the InChIKey of 1,3-diamino-1-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-fluorophenyl]-3-methylurea?
The InChIKey is FIOVEGNVANEXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN5O2/c1-20(17)14(22)21(18)12-4-2-3-11(16)9(12)8-23-13-7-19-6-5-10(13)15/h2-7H,8,17-18H2,1H3.
What are the key properties of 1,3-diamino-1-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-fluorophenyl]-3-methylurea?
1,3-diamino-1-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-fluorophenyl]-3-methylurea has a molecular weight of 339.76 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-fluorophenyl]-3-methylurea is sourced from PubChem (CID 134547895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).