1,3-diamino-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea

C19H21FN6O3 — CID 138656049

About 1,3-diamino-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea

1,3-diamino-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 138656049) has the molecular formula C19H21FN6O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is 1,3-diamino-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1,3-diamino-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
• PubChem CID: 138656049
• Molecular Formula: C19H21FN6O3
• Molecular Weight: 400.41 g/mol
• Exact Mass: 400.17
• IUPAC Name: 1,3-diamino-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
• SMILES: COc1cc(F)cc(CN(N)C(=O)N(N)c2ccc(-c3cn[nH]c3)c(OC)c2)c1
• InChI: InChI=1S/C19H21FN6O3/c1-28-16-6-12(5-14(20)7-16)11-25(21)19(27)26(22)15-3-4-17(18(8-15)29-2)13-9-23-24-10-13/h3-10H,11,21-22H2,1-2H3,(H,23,24)
• InChIKey: UMUSJRWIFRFLBT-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 122.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.41
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea?

The IUPAC name of 1,3-diamino-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea (CID 138656049) is 1,3-diamino-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea.

What is the SMILES notation for 1,3-diamino-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea?

The canonical SMILES for 1,3-diamino-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea is COc1cc(F)cc(CN(N)C(=O)N(N)c2ccc(-c3cn[nH]c3)c(OC)c2)c1.

What is the InChIKey of 1,3-diamino-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea?

The InChIKey is UMUSJRWIFRFLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O3/c1-28-16-6-12(5-14(20)7-16)11-25(21)19(27)26(22)15-3-4-17(18(8-15)29-2)13-9-23-24-10-13/h3-10H,11,21-22H2,1-2H3,(H,23,24).

What are the key properties of 1,3-diamino-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea?

1,3-diamino-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 400.41 g/mol, XLogP of 2.41, 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-[(3-fluoro-5-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 138656049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).