1,3-diamino-1-[3-(difluoromethyl)-2-[(2,4-dimethyl-3H-pyridazin-6-yl)oxymethyl]phenyl]-3-methylurea

C16H22F2N6O2 — CID 134548078

IUPAC1,3-diamino-1-[3-(difluoromethyl)-2-[(2,4-dimethyl-3H-pyridazin-6-yl)oxymethyl]phenyl]-3-methylurea
SMILESCC1=CC(OCc2c(C(F)F)cccc2N(N)C(=O)N(C)N)=NN(C)C1
InChIInChI=1S/C16H22F2N6O2/c1-10-7-14(21-22(2)8-10)26-9-12-11(15(17)18)5-4-6-13(12)24(20)16(25)23(3)19/h4-7,15H,8-9,19-20H2,1-3H3
InChIKeyXPNGQKDAZBZAKR-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.95
Rot. Bonds4

About 1,3-diamino-1-[3-(difluoromethyl)-2-[(2,4-dimethyl-3H-pyridazin-6-yl)oxymethyl]phenyl]-3-methylurea

1,3-diamino-1-[3-(difluoromethyl)-2-[(2,4-dimethyl-3H-pyridazin-6-yl)oxymethyl]phenyl]-3-methylurea (PubChem CID 134548078) has the molecular formula C16H22F2N6O2 and a molecular weight of 368.39 g/mol. Its IUPAC name is 1,3-diamino-1-[3-(difluoromethyl)-2-[(2,4-dimethyl-3H-pyridazin-6-yl)oxymethyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[3-(difluoromethyl)-2-[(2,4-dimethyl-3H-pyridazin-6-yl)oxymethyl]phenyl]-3-methylurea
PubChem CID134548078
Molecular FormulaC16H22F2N6O2
Molecular Weight368.39 g/mol
Exact Mass368.18
IUPAC Name1,3-diamino-1-[3-(difluoromethyl)-2-[(2,4-dimethyl-3H-pyridazin-6-yl)oxymethyl]phenyl]-3-methylurea
SMILESCC1=CC(OCc2c(C(F)F)cccc2N(N)C(=O)N(C)N)=NN(C)C1
InChIInChI=1S/C16H22F2N6O2/c1-10-7-14(21-22(2)8-10)26-9-12-11(15(17)18)5-4-6-13(12)24(20)16(25)23(3)19/h4-7,15H,8-9,19-20H2,1-3H3
InChIKeyXPNGQKDAZBZAKR-UHFFFAOYSA-N
XLogP1.95
TPSA100.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.95
H-Bond Donors ≤ 52
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-[3-(difluoromethyl)-2-[(2,4-dimethyl-3H-pyridazin-6-yl)oxymethyl]phenyl]-3-methylurea 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-[3-(difluoromethyl)-2-[(2,4-dimethyl-3H-pyridazin-6-yl)oxymethyl]phenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[3-(difluoromethyl)-2-[(2,4-dimethyl-3H-pyridazin-6-yl)oxymethyl]phenyl]-3-methylurea (CID 134548078) is 1,3-diamino-1-[3-(difluoromethyl)-2-[(2,4-dimethyl-3H-pyridazin-6-yl)oxymethyl]phenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[3-(difluoromethyl)-2-[(2,4-dimethyl-3H-pyridazin-6-yl)oxymethyl]phenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[3-(difluoromethyl)-2-[(2,4-dimethyl-3H-pyridazin-6-yl)oxymethyl]phenyl]-3-methylurea is CC1=CC(OCc2c(C(F)F)cccc2N(N)C(=O)N(C)N)=NN(C)C1.
What is the InChIKey of 1,3-diamino-1-[3-(difluoromethyl)-2-[(2,4-dimethyl-3H-pyridazin-6-yl)oxymethyl]phenyl]-3-methylurea?
The InChIKey is XPNGQKDAZBZAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N6O2/c1-10-7-14(21-22(2)8-10)26-9-12-11(15(17)18)5-4-6-13(12)24(20)16(25)23(3)19/h4-7,15H,8-9,19-20H2,1-3H3.
What are the key properties of 1,3-diamino-1-[3-(difluoromethyl)-2-[(2,4-dimethyl-3H-pyridazin-6-yl)oxymethyl]phenyl]-3-methylurea?
1,3-diamino-1-[3-(difluoromethyl)-2-[(2,4-dimethyl-3H-pyridazin-6-yl)oxymethyl]phenyl]-3-methylurea has a molecular weight of 368.39 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-(difluoromethyl)-2-[(2,4-dimethyl-3H-pyridazin-6-yl)oxymethyl]phenyl]-3-methylurea is sourced from PubChem (CID 134548078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).