tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate

C21H26ClFN4O2 — CID 56676012

IUPACtert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H26ClFN4O2/c1-21(2,3)29-20(28)26-16-6-8-27(9-7-16)19(14-11-24-13-25-12-14)17-5-4-15(22)10-18(17)23/h4-5,10-13,16,19H,6-9H2,1-3H3,(H,26,28)
InChIKeyFPTNISWBXJYFJZ-UHFFFAOYSA-N
MW420.92 g/mol
LogP4.35
Rot. Bonds4

About tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate (PubChem CID 56676012) has the molecular formula C21H26ClFN4O2 and a molecular weight of 420.92 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate
PubChem CID56676012
Molecular FormulaC21H26ClFN4O2
Molecular Weight420.92 g/mol
Exact Mass420.17
IUPAC Nametert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H26ClFN4O2/c1-21(2,3)29-20(28)26-16-6-8-27(9-7-16)19(14-11-24-13-25-12-14)17-5-4-15(22)10-18(17)23/h4-5,10-13,16,19H,6-9H2,1-3H3,(H,26,28)
InChIKeyFPTNISWBXJYFJZ-UHFFFAOYSA-N
XLogP4.35
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate (CID 56676012) is tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate?
The InChIKey is FPTNISWBXJYFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O2/c1-21(2,3)29-20(28)26-16-6-8-27(9-7-16)19(14-11-24-13-25-12-14)17-5-4-15(22)10-18(17)23/h4-5,10-13,16,19H,6-9H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate has a molecular weight of 420.92 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 56676012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).