tert-butyl N-[2-[4-(2,5-dichloropyrimidin-4-yl)-2-fluorophenyl]propan-2-yl]carbamate

C18H20Cl2FN3O2 — CID 18183242

IUPACtert-butyl N-[2-[4-(2,5-dichloropyrimidin-4-yl)-2-fluorophenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2nc(Cl)ncc2Cl)cc1F
InChIInChI=1S/C18H20Cl2FN3O2/c1-17(2,3)26-16(25)24-18(4,5)11-7-6-10(8-13(11)21)14-12(19)9-22-15(20)23-14/h6-9H,1-5H3,(H,24,25)
InChIKeyYFIKHZXGTDPCIR-UHFFFAOYSA-N
MW400.28 g/mol
LogP5.35
Rot. Bonds3

About tert-butyl N-[2-[4-(2,5-dichloropyrimidin-4-yl)-2-fluorophenyl]propan-2-yl]carbamate

tert-butyl N-[2-[4-(2,5-dichloropyrimidin-4-yl)-2-fluorophenyl]propan-2-yl]carbamate (PubChem CID 18183242) has the molecular formula C18H20Cl2FN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(2,5-dichloropyrimidin-4-yl)-2-fluorophenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(2,5-dichloropyrimidin-4-yl)-2-fluorophenyl]propan-2-yl]carbamate
PubChem CID18183242
Molecular FormulaC18H20Cl2FN3O2
Molecular Weight400.28 g/mol
Exact Mass399.09
IUPAC Nametert-butyl N-[2-[4-(2,5-dichloropyrimidin-4-yl)-2-fluorophenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2nc(Cl)ncc2Cl)cc1F
InChIInChI=1S/C18H20Cl2FN3O2/c1-17(2,3)26-16(25)24-18(4,5)11-7-6-10(8-13(11)21)14-12(19)9-22-15(20)23-14/h6-9H,1-5H3,(H,24,25)
InChIKeyYFIKHZXGTDPCIR-UHFFFAOYSA-N
XLogP5.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.28
LogP ≤ 55.35
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-[4-(2,5-dichloropyrimidin-4-yl)-2-fluorophenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(2,5-dichloropyrimidin-4-yl)-2-fluorophenyl]propan-2-yl]carbamate (CID 18183242) is tert-butyl N-[2-[4-(2,5-dichloropyrimidin-4-yl)-2-fluorophenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(2,5-dichloropyrimidin-4-yl)-2-fluorophenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(2,5-dichloropyrimidin-4-yl)-2-fluorophenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2nc(Cl)ncc2Cl)cc1F.
What is the InChIKey of tert-butyl N-[2-[4-(2,5-dichloropyrimidin-4-yl)-2-fluorophenyl]propan-2-yl]carbamate?
The InChIKey is YFIKHZXGTDPCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2FN3O2/c1-17(2,3)26-16(25)24-18(4,5)11-7-6-10(8-13(11)21)14-12(19)9-22-15(20)23-14/h6-9H,1-5H3,(H,24,25).
What are the key properties of tert-butyl N-[2-[4-(2,5-dichloropyrimidin-4-yl)-2-fluorophenyl]propan-2-yl]carbamate?
tert-butyl N-[2-[4-(2,5-dichloropyrimidin-4-yl)-2-fluorophenyl]propan-2-yl]carbamate has a molecular weight of 400.28 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(2,5-dichloropyrimidin-4-yl)-2-fluorophenyl]propan-2-yl]carbamate is sourced from PubChem (CID 18183242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).