3-[(2R)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-1-methyl-1-(pyrazin-2-ylmethyl)urea

C18H23FN4O — CID 95969377

IUPAC3-[(2R)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-1-methyl-1-(pyrazin-2-ylmethyl)urea
SMILESCC(C)[C@@H](Cc1ccc(F)cc1)NC(=O)N(C)Cc1cnccn1
InChIInChI=1S/C18H23FN4O/c1-13(2)17(10-14-4-6-15(19)7-5-14)22-18(24)23(3)12-16-11-20-8-9-21-16/h4-9,11,13,17H,10,12H2,1-3H3,(H,22,24)/t17-/m1/s1
InChIKeyUYDJRTAFXNUMSQ-QGZVFWFLSA-N
MW330.41 g/mol
LogP3.02
Rot. Bonds6

About 3-[(2R)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-1-methyl-1-(pyrazin-2-ylmethyl)urea

3-[(2R)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-1-methyl-1-(pyrazin-2-ylmethyl)urea (PubChem CID 95969377) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-[(2R)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-1-methyl-1-(pyrazin-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[(2R)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-1-methyl-1-(pyrazin-2-ylmethyl)urea
PubChem CID95969377
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name3-[(2R)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-1-methyl-1-(pyrazin-2-ylmethyl)urea
SMILESCC(C)[C@@H](Cc1ccc(F)cc1)NC(=O)N(C)Cc1cnccn1
InChIInChI=1S/C18H23FN4O/c1-13(2)17(10-14-4-6-15(19)7-5-14)22-18(24)23(3)12-16-11-20-8-9-21-16/h4-9,11,13,17H,10,12H2,1-3H3,(H,22,24)/t17-/m1/s1
InChIKeyUYDJRTAFXNUMSQ-QGZVFWFLSA-N
XLogP3.02
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-1-methyl-1-(pyrazin-2-ylmethyl)urea?
The IUPAC name of 3-[(2R)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-1-methyl-1-(pyrazin-2-ylmethyl)urea (CID 95969377) is 3-[(2R)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-1-methyl-1-(pyrazin-2-ylmethyl)urea.
What is the SMILES notation for 3-[(2R)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-1-methyl-1-(pyrazin-2-ylmethyl)urea?
The canonical SMILES for 3-[(2R)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-1-methyl-1-(pyrazin-2-ylmethyl)urea is CC(C)[C@@H](Cc1ccc(F)cc1)NC(=O)N(C)Cc1cnccn1.
What is the InChIKey of 3-[(2R)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-1-methyl-1-(pyrazin-2-ylmethyl)urea?
The InChIKey is UYDJRTAFXNUMSQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-13(2)17(10-14-4-6-15(19)7-5-14)22-18(24)23(3)12-16-11-20-8-9-21-16/h4-9,11,13,17H,10,12H2,1-3H3,(H,22,24)/t17-/m1/s1.
What are the key properties of 3-[(2R)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-1-methyl-1-(pyrazin-2-ylmethyl)urea?
3-[(2R)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-1-methyl-1-(pyrazin-2-ylmethyl)urea has a molecular weight of 330.41 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-1-methyl-1-(pyrazin-2-ylmethyl)urea is sourced from PubChem (CID 95969377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).