tert-butyl-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C25H35N5O4 — CID 66747782

IUPACtert-butyl-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESCC(C)COc1cc(N2CCN(C(=O)C(c3ccccc3)N(C(=O)O)C(C)(C)C)CC2)ncn1
InChIInChI=1S/C25H35N5O4/c1-18(2)16-34-21-15-20(26-17-27-21)28-11-13-29(14-12-28)23(31)22(19-9-7-6-8-10-19)30(24(32)33)25(3,4)5/h6-10,15,17-18,22H,11-14,16H2,1-5H3,(H,32,33)
InChIKeyJKQKUPZMBFDJPN-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.68
Rot. Bonds7

About tert-butyl-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

tert-butyl-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 66747782) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is tert-butyl-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
PubChem CID66747782
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Nametert-butyl-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESCC(C)COc1cc(N2CCN(C(=O)C(c3ccccc3)N(C(=O)O)C(C)(C)C)CC2)ncn1
InChIInChI=1S/C25H35N5O4/c1-18(2)16-34-21-15-20(26-17-27-21)28-11-13-29(14-12-28)23(31)22(19-9-7-6-8-10-19)30(24(32)33)25(3,4)5/h6-10,15,17-18,22H,11-14,16H2,1-5H3,(H,32,33)
InChIKeyJKQKUPZMBFDJPN-UHFFFAOYSA-N
XLogP3.68
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 66747782) is tert-butyl-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is CC(C)COc1cc(N2CCN(C(=O)C(c3ccccc3)N(C(=O)O)C(C)(C)C)CC2)ncn1.
What is the InChIKey of tert-butyl-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The InChIKey is JKQKUPZMBFDJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-18(2)16-34-21-15-20(26-17-27-21)28-11-13-29(14-12-28)23(31)22(19-9-7-6-8-10-19)30(24(32)33)25(3,4)5/h6-10,15,17-18,22H,11-14,16H2,1-5H3,(H,32,33).
What are the key properties of tert-butyl-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
tert-butyl-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 469.59 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 66747782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).