1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea

C19H19FN4O — CID 123474336

IUPAC1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2c(-c3cc(C)ncc3F)ccc(C)c2cn1
InChIInChI=1S/C19H19FN4O/c1-4-21-19(25)24-18-8-14-13(6-5-11(2)16(14)9-23-18)15-7-12(3)22-10-17(15)20/h5-10H,4H2,1-3H3,(H2,21,23,24,25)
InChIKeyBHRAWZGCHCRXKY-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.19
Rot. Bonds3

About 1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea

1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea (PubChem CID 123474336) has the molecular formula C19H19FN4O and a molecular weight of 338.39 g/mol. Its IUPAC name is 1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea
PubChem CID123474336
Molecular FormulaC19H19FN4O
Molecular Weight338.39 g/mol
Exact Mass338.15
IUPAC Name1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2c(-c3cc(C)ncc3F)ccc(C)c2cn1
InChIInChI=1S/C19H19FN4O/c1-4-21-19(25)24-18-8-14-13(6-5-11(2)16(14)9-23-18)15-7-12(3)22-10-17(15)20/h5-10H,4H2,1-3H3,(H2,21,23,24,25)
InChIKeyBHRAWZGCHCRXKY-UHFFFAOYSA-N
XLogP4.19
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea?
The IUPAC name of 1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea (CID 123474336) is 1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea is CCNC(=O)Nc1cc2c(-c3cc(C)ncc3F)ccc(C)c2cn1.
What is the InChIKey of 1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea?
The InChIKey is BHRAWZGCHCRXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O/c1-4-21-19(25)24-18-8-14-13(6-5-11(2)16(14)9-23-18)15-7-12(3)22-10-17(15)20/h5-10H,4H2,1-3H3,(H2,21,23,24,25).
What are the key properties of 1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea?
1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea has a molecular weight of 338.39 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea is sourced from PubChem (CID 123474336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).