tert-butyl N-[4-[2-(2-bromophenyl)ethyl]-4-(3-fluorophenyl)-1-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate

C24H27BrFN3O3 — CID 59152378

IUPACtert-butyl N-[4-[2-(2-bromophenyl)ethyl]-4-(3-fluorophenyl)-1-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESCN1C(=O)CC(CCc2ccccc2Br)(c2cccc(F)c2)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H27BrFN3O3/c1-23(2,3)32-22(31)27-21-28-24(15-20(30)29(21)4,17-9-7-10-18(26)14-17)13-12-16-8-5-6-11-19(16)25/h5-11,14H,12-13,15H2,1-4H3,(H,27,28,31)
InChIKeyFGHHRIIHJYGXRY-UHFFFAOYSA-N
MW504.40 g/mol
LogP5.16
Rot. Bonds4

About tert-butyl N-[4-[2-(2-bromophenyl)ethyl]-4-(3-fluorophenyl)-1-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate

tert-butyl N-[4-[2-(2-bromophenyl)ethyl]-4-(3-fluorophenyl)-1-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate (PubChem CID 59152378) has the molecular formula C24H27BrFN3O3 and a molecular weight of 504.40 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(2-bromophenyl)ethyl]-4-(3-fluorophenyl)-1-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(2-bromophenyl)ethyl]-4-(3-fluorophenyl)-1-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate
PubChem CID59152378
Molecular FormulaC24H27BrFN3O3
Molecular Weight504.40 g/mol
Exact Mass503.12
IUPAC Nametert-butyl N-[4-[2-(2-bromophenyl)ethyl]-4-(3-fluorophenyl)-1-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESCN1C(=O)CC(CCc2ccccc2Br)(c2cccc(F)c2)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H27BrFN3O3/c1-23(2,3)32-22(31)27-21-28-24(15-20(30)29(21)4,17-9-7-10-18(26)14-17)13-12-16-8-5-6-11-19(16)25/h5-11,14H,12-13,15H2,1-4H3,(H,27,28,31)
InChIKeyFGHHRIIHJYGXRY-UHFFFAOYSA-N
XLogP5.16
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.40
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(2-bromophenyl)ethyl]-4-(3-fluorophenyl)-1-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(2-bromophenyl)ethyl]-4-(3-fluorophenyl)-1-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate (CID 59152378) is tert-butyl N-[4-[2-(2-bromophenyl)ethyl]-4-(3-fluorophenyl)-1-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(2-bromophenyl)ethyl]-4-(3-fluorophenyl)-1-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(2-bromophenyl)ethyl]-4-(3-fluorophenyl)-1-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate is CN1C(=O)CC(CCc2ccccc2Br)(c2cccc(F)c2)N=C1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[2-(2-bromophenyl)ethyl]-4-(3-fluorophenyl)-1-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The InChIKey is FGHHRIIHJYGXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrFN3O3/c1-23(2,3)32-22(31)27-21-28-24(15-20(30)29(21)4,17-9-7-10-18(26)14-17)13-12-16-8-5-6-11-19(16)25/h5-11,14H,12-13,15H2,1-4H3,(H,27,28,31).
What are the key properties of tert-butyl N-[4-[2-(2-bromophenyl)ethyl]-4-(3-fluorophenyl)-1-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
tert-butyl N-[4-[2-(2-bromophenyl)ethyl]-4-(3-fluorophenyl)-1-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate has a molecular weight of 504.40 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(2-bromophenyl)ethyl]-4-(3-fluorophenyl)-1-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate is sourced from PubChem (CID 59152378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).