tert-butyl N-[2-[4-[2-(3-chloro-4-fluoroanilino)-5-cyanopyrimidin-4-yl]phenyl]propan-2-yl]carbamate

C25H25ClFN5O2 — CID 18516883

IUPACtert-butyl N-[2-[4-[2-(3-chloro-4-fluoroanilino)-5-cyanopyrimidin-4-yl]phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2nc(Nc3ccc(F)c(Cl)c3)ncc2C#N)cc1
InChIInChI=1S/C25H25ClFN5O2/c1-24(2,3)34-23(33)32-25(4,5)17-8-6-15(7-9-17)21-16(13-28)14-29-22(31-21)30-18-10-11-20(27)19(26)12-18/h6-12,14H,1-5H3,(H,32,33)(H,29,30,31)
InChIKeyBXIOCDHKSYQKAA-UHFFFAOYSA-N
MW481.96 g/mol
LogP6.31
Rot. Bonds5

About tert-butyl N-[2-[4-[2-(3-chloro-4-fluoroanilino)-5-cyanopyrimidin-4-yl]phenyl]propan-2-yl]carbamate

tert-butyl N-[2-[4-[2-(3-chloro-4-fluoroanilino)-5-cyanopyrimidin-4-yl]phenyl]propan-2-yl]carbamate (PubChem CID 18516883) has the molecular formula C25H25ClFN5O2 and a molecular weight of 481.96 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-(3-chloro-4-fluoroanilino)-5-cyanopyrimidin-4-yl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-(3-chloro-4-fluoroanilino)-5-cyanopyrimidin-4-yl]phenyl]propan-2-yl]carbamate
PubChem CID18516883
Molecular FormulaC25H25ClFN5O2
Molecular Weight481.96 g/mol
Exact Mass481.17
IUPAC Nametert-butyl N-[2-[4-[2-(3-chloro-4-fluoroanilino)-5-cyanopyrimidin-4-yl]phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2nc(Nc3ccc(F)c(Cl)c3)ncc2C#N)cc1
InChIInChI=1S/C25H25ClFN5O2/c1-24(2,3)34-23(33)32-25(4,5)17-8-6-15(7-9-17)21-16(13-28)14-29-22(31-21)30-18-10-11-20(27)19(26)12-18/h6-12,14H,1-5H3,(H,32,33)(H,29,30,31)
InChIKeyBXIOCDHKSYQKAA-UHFFFAOYSA-N
XLogP6.31
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.96
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-(3-chloro-4-fluoroanilino)-5-cyanopyrimidin-4-yl]phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-(3-chloro-4-fluoroanilino)-5-cyanopyrimidin-4-yl]phenyl]propan-2-yl]carbamate (CID 18516883) is tert-butyl N-[2-[4-[2-(3-chloro-4-fluoroanilino)-5-cyanopyrimidin-4-yl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-(3-chloro-4-fluoroanilino)-5-cyanopyrimidin-4-yl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-(3-chloro-4-fluoroanilino)-5-cyanopyrimidin-4-yl]phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2nc(Nc3ccc(F)c(Cl)c3)ncc2C#N)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[2-(3-chloro-4-fluoroanilino)-5-cyanopyrimidin-4-yl]phenyl]propan-2-yl]carbamate?
The InChIKey is BXIOCDHKSYQKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O2/c1-24(2,3)34-23(33)32-25(4,5)17-8-6-15(7-9-17)21-16(13-28)14-29-22(31-21)30-18-10-11-20(27)19(26)12-18/h6-12,14H,1-5H3,(H,32,33)(H,29,30,31).
What are the key properties of tert-butyl N-[2-[4-[2-(3-chloro-4-fluoroanilino)-5-cyanopyrimidin-4-yl]phenyl]propan-2-yl]carbamate?
tert-butyl N-[2-[4-[2-(3-chloro-4-fluoroanilino)-5-cyanopyrimidin-4-yl]phenyl]propan-2-yl]carbamate has a molecular weight of 481.96 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-(3-chloro-4-fluoroanilino)-5-cyanopyrimidin-4-yl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 18516883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).