tert-butyl N-[2-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

C23H22ClF2N3O2 — CID 71185110

IUPACtert-butyl N-[2-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1cc(F)cc(F)c1)c1ncncc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClF2N3O2/c1-23(2,3)31-22(30)28-12-20(15-8-17(25)10-18(26)9-15)21-19(11-27-13-29-21)14-4-6-16(24)7-5-14/h4-11,13,20H,12H2,1-3H3,(H,28,30)
InChIKeyDIPVJSKGTCQAGA-UHFFFAOYSA-N
MW445.90 g/mol
LogP5.73
Rot. Bonds5

About tert-butyl N-[2-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[2-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 71185110) has the molecular formula C23H22ClF2N3O2 and a molecular weight of 445.90 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID71185110
Molecular FormulaC23H22ClF2N3O2
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC Nametert-butyl N-[2-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1cc(F)cc(F)c1)c1ncncc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClF2N3O2/c1-23(2,3)31-22(30)28-12-20(15-8-17(25)10-18(26)9-15)21-19(11-27-13-29-21)14-4-6-16(24)7-5-14/h4-11,13,20H,12H2,1-3H3,(H,28,30)
InChIKeyDIPVJSKGTCQAGA-UHFFFAOYSA-N
XLogP5.73
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.90
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 71185110) is tert-butyl N-[2-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NCC(c1cc(F)cc(F)c1)c1ncncc1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is DIPVJSKGTCQAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N3O2/c1-23(2,3)31-22(30)28-12-20(15-8-17(25)10-18(26)9-15)21-19(11-27-13-29-21)14-4-6-16(24)7-5-14/h4-11,13,20H,12H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl N-[2-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[2-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 445.90 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 71185110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).