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

C19H21FN6O3 — CID 138656049

IUPAC1,3-diamino-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cc(F)cc(CN(N)C(=O)N(N)c2ccc(-c3cn[nH]c3)c(OC)c2)c1
InChIInChI=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)
InChIKeyUMUSJRWIFRFLBT-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.41
Rot. Bonds6

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 Name1,3-diamino-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID138656049
Molecular FormulaC19H21FN6O3
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC Name1,3-diamino-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cc(F)cc(CN(N)C(=O)N(N)c2ccc(-c3cn[nH]c3)c(OC)c2)c1
InChIInChI=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)
InChIKeyUMUSJRWIFRFLBT-UHFFFAOYSA-N
XLogP2.41
TPSA122.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.41
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'}

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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).