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

C21H27ClN4O2 — CID 56676142

IUPACtert-butyl N-[1-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(c2ccc(Cl)cc2)c2cncnc2)CC1
InChIInChI=1S/C21H27ClN4O2/c1-21(2,3)28-20(27)25-18-8-10-26(11-9-18)19(16-12-23-14-24-13-16)15-4-6-17(22)7-5-15/h4-7,12-14,18-19H,8-11H2,1-3H3,(H,25,27)
InChIKeyVYXILGOKQQQIFU-UHFFFAOYSA-N
MW402.93 g/mol
LogP4.21
Rot. Bonds4

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

tert-butyl N-[1-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate (PubChem CID 56676142) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate
PubChem CID56676142
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Nametert-butyl N-[1-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(c2ccc(Cl)cc2)c2cncnc2)CC1
InChIInChI=1S/C21H27ClN4O2/c1-21(2,3)28-20(27)25-18-8-10-26(11-9-18)19(16-12-23-14-24-13-16)15-4-6-17(22)7-5-15/h4-7,12-14,18-19H,8-11H2,1-3H3,(H,25,27)
InChIKeyVYXILGOKQQQIFU-UHFFFAOYSA-N
XLogP4.21
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 54.21
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-chlorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate (CID 56676142) is tert-butyl N-[1-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(c2ccc(Cl)cc2)c2cncnc2)CC1.
What is the InChIKey of tert-butyl N-[1-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate?
The InChIKey is VYXILGOKQQQIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-21(2,3)28-20(27)25-18-8-10-26(11-9-18)19(16-12-23-14-24-13-16)15-4-6-17(22)7-5-15/h4-7,12-14,18-19H,8-11H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl N-[1-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate has a molecular weight of 402.93 g/mol, XLogP of 4.21, 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-chlorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 56676142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).