1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea

C18H21FN4O3 — CID 144597871

IUPAC1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea
SMILESCN(N)C(=O)N(N)c1cccc(F)c1COc1ccc(O)cc1C1CC1
InChIInChI=1S/C18H21FN4O3/c1-22(20)18(25)23(21)16-4-2-3-15(19)14(16)10-26-17-8-7-12(24)9-13(17)11-5-6-11/h2-4,7-9,11,24H,5-6,10,20-21H2,1H3
InChIKeyTUIDYSDOPWUXJO-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.59
Rot. Bonds5

About 1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea

1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea (PubChem CID 144597871) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea
PubChem CID144597871
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea
SMILESCN(N)C(=O)N(N)c1cccc(F)c1COc1ccc(O)cc1C1CC1
InChIInChI=1S/C18H21FN4O3/c1-22(20)18(25)23(21)16-4-2-3-15(19)14(16)10-26-17-8-7-12(24)9-13(17)11-5-6-11/h2-4,7-9,11,24H,5-6,10,20-21H2,1H3
InChIKeyTUIDYSDOPWUXJO-UHFFFAOYSA-N
XLogP2.59
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.59
H-Bond Donors ≤ 53
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-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea (CID 144597871) is 1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea is CN(N)C(=O)N(N)c1cccc(F)c1COc1ccc(O)cc1C1CC1.
What is the InChIKey of 1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea?
The InChIKey is TUIDYSDOPWUXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-22(20)18(25)23(21)16-4-2-3-15(19)14(16)10-26-17-8-7-12(24)9-13(17)11-5-6-11/h2-4,7-9,11,24H,5-6,10,20-21H2,1H3.
What are the key properties of 1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea?
1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea has a molecular weight of 360.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea is sourced from PubChem (CID 144597871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).