1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea

C19H25FN6O2 — CID 135293245

IUPAC1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea
SMILESCC/N=C(\N)c1cnc(NC(=O)NC(c2ccc(F)cc2)C(C)(C)O)cc1N
InChIInChI=1S/C19H25FN6O2/c1-4-23-17(22)13-10-24-15(9-14(13)21)25-18(27)26-16(19(2,3)28)11-5-7-12(20)8-6-11/h5-10,16,28H,4H2,1-3H3,(H2,22,23)(H4,21,24,25,26,27)
InChIKeyHLMUIQKJLHRLAT-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.16
Rot. Bonds6

About 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea

1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea (PubChem CID 135293245) has the molecular formula C19H25FN6O2 and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea.

Molecular Properties

Compound Name1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea
PubChem CID135293245
Molecular FormulaC19H25FN6O2
Molecular Weight388.45 g/mol
Exact Mass388.20
IUPAC Name1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea
SMILESCC/N=C(\N)c1cnc(NC(=O)NC(c2ccc(F)cc2)C(C)(C)O)cc1N
InChIInChI=1S/C19H25FN6O2/c1-4-23-17(22)13-10-24-15(9-14(13)21)25-18(27)26-16(19(2,3)28)11-5-7-12(20)8-6-11/h5-10,16,28H,4H2,1-3H3,(H2,22,23)(H4,21,24,25,26,27)
InChIKeyHLMUIQKJLHRLAT-UHFFFAOYSA-N
XLogP2.16
TPSA138.65 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea?
The IUPAC name of 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea (CID 135293245) is 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea.
What is the SMILES notation for 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea?
The canonical SMILES for 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea is CC/N=C(\N)c1cnc(NC(=O)NC(c2ccc(F)cc2)C(C)(C)O)cc1N.
What is the InChIKey of 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea?
The InChIKey is HLMUIQKJLHRLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6O2/c1-4-23-17(22)13-10-24-15(9-14(13)21)25-18(27)26-16(19(2,3)28)11-5-7-12(20)8-6-11/h5-10,16,28H,4H2,1-3H3,(H2,22,23)(H4,21,24,25,26,27).
What are the key properties of 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea?
1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea has a molecular weight of 388.45 g/mol, XLogP of 2.16, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea is sourced from PubChem (CID 135293245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).