benzyl N-[5-(4-fluorophenyl)pyrimidin-2-yl]carbamate

C18H14FN3O2 — CID 57415638

IUPACbenzyl N-[5-(4-fluorophenyl)pyrimidin-2-yl]carbamate
SMILESO=C(Nc1ncc(-c2ccc(F)cc2)cn1)OCc1ccccc1
InChIInChI=1S/C18H14FN3O2/c19-16-8-6-14(7-9-16)15-10-20-17(21-11-15)22-18(23)24-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,20,21,22,23)
InChIKeyTWJUFNDXZQGJBR-UHFFFAOYSA-N
MW323.33 g/mol
LogP4.03
Rot. Bonds4

About benzyl N-[5-(4-fluorophenyl)pyrimidin-2-yl]carbamate

benzyl N-[5-(4-fluorophenyl)pyrimidin-2-yl]carbamate (PubChem CID 57415638) has the molecular formula C18H14FN3O2 and a molecular weight of 323.33 g/mol. Its IUPAC name is benzyl N-[5-(4-fluorophenyl)pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-(4-fluorophenyl)pyrimidin-2-yl]carbamate
PubChem CID57415638
Molecular FormulaC18H14FN3O2
Molecular Weight323.33 g/mol
Exact Mass323.11
IUPAC Namebenzyl N-[5-(4-fluorophenyl)pyrimidin-2-yl]carbamate
SMILESO=C(Nc1ncc(-c2ccc(F)cc2)cn1)OCc1ccccc1
InChIInChI=1S/C18H14FN3O2/c19-16-8-6-14(7-9-16)15-10-20-17(21-11-15)22-18(23)24-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,20,21,22,23)
InChIKeyTWJUFNDXZQGJBR-UHFFFAOYSA-N
XLogP4.03
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-(4-fluorophenyl)pyrimidin-2-yl]carbamate?
The IUPAC name of benzyl N-[5-(4-fluorophenyl)pyrimidin-2-yl]carbamate (CID 57415638) is benzyl N-[5-(4-fluorophenyl)pyrimidin-2-yl]carbamate.
What is the SMILES notation for benzyl N-[5-(4-fluorophenyl)pyrimidin-2-yl]carbamate?
The canonical SMILES for benzyl N-[5-(4-fluorophenyl)pyrimidin-2-yl]carbamate is O=C(Nc1ncc(-c2ccc(F)cc2)cn1)OCc1ccccc1.
What is the InChIKey of benzyl N-[5-(4-fluorophenyl)pyrimidin-2-yl]carbamate?
The InChIKey is TWJUFNDXZQGJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2/c19-16-8-6-14(7-9-16)15-10-20-17(21-11-15)22-18(23)24-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,20,21,22,23).
What are the key properties of benzyl N-[5-(4-fluorophenyl)pyrimidin-2-yl]carbamate?
benzyl N-[5-(4-fluorophenyl)pyrimidin-2-yl]carbamate has a molecular weight of 323.33 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-(4-fluorophenyl)pyrimidin-2-yl]carbamate is sourced from PubChem (CID 57415638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).