tert-butyl 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoate

C20H26N4O2 — CID 10522098

IUPACtert-butyl 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-20(2,3)26-18(25)15-5-7-16(8-6-15)23-17-9-13-24(14-10-17)19-21-11-4-12-22-19/h4-8,11-12,17,23H,9-10,13-14H2,1-3H3
InChIKeyGBPWCHIHOHIRMJ-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.51
Rot. Bonds4

About tert-butyl 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoate

tert-butyl 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoate (PubChem CID 10522098) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoate
PubChem CID10522098
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Nametert-butyl 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-20(2,3)26-18(25)15-5-7-16(8-6-15)23-17-9-13-24(14-10-17)19-21-11-4-12-22-19/h4-8,11-12,17,23H,9-10,13-14H2,1-3H3
InChIKeyGBPWCHIHOHIRMJ-UHFFFAOYSA-N
XLogP3.51
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
Stk008107
CID 694929
Ethyl 4-[(pyridin-2-ylcarbamothioyl)amino]benzoate
CID 769409
2-({2-[(4-Carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 698343
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
4-({4-[(2-Fluorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587961
4-{[4-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587962
4-[(4-{[2-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzoic Acid
CID 56587963
4-({4-[(2-Cyanophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587965
Bisanilinopyrimidine, 3j
CID 70702125
Bisanilinopyrimidine, 6m
CID 70702142
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoate?
The IUPAC name of tert-butyl 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoate (CID 10522098) is tert-butyl 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoate?
The canonical SMILES for tert-butyl 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of tert-butyl 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoate?
The InChIKey is GBPWCHIHOHIRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-20(2,3)26-18(25)15-5-7-16(8-6-15)23-17-9-13-24(14-10-17)19-21-11-4-12-22-19/h4-8,11-12,17,23H,9-10,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoate?
tert-butyl 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoate has a molecular weight of 354.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoate is sourced from PubChem (CID 10522098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).