tert-butyl 4-[4-(benzhydrylamino)pyrimidin-2-yl]piperazine-1-carboxylate

C26H31N5O2 — CID 56665232

IUPACtert-butyl 4-[4-(benzhydrylamino)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/C26H31N5O2/c1-26(2,3)33-25(32)31-18-16-30(17-19-31)24-27-15-14-22(29-24)28-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15,23H,16-19H2,1-3H3,(H,27,28,29)
InChIKeyZSZJENSOCJBMJJ-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.74
Rot. Bonds5

About tert-butyl 4-[4-(benzhydrylamino)pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(benzhydrylamino)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 56665232) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is tert-butyl 4-[4-(benzhydrylamino)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(benzhydrylamino)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID56665232
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Nametert-butyl 4-[4-(benzhydrylamino)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/C26H31N5O2/c1-26(2,3)33-25(32)31-18-16-30(17-19-31)24-27-15-14-22(29-24)28-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15,23H,16-19H2,1-3H3,(H,27,28,29)
InChIKeyZSZJENSOCJBMJJ-UHFFFAOYSA-N
XLogP4.74
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-(benzhydrylamino)pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyrido[2,3-d]pyrimidin-7-one 17
CID 5330344
(S)-3-(2-(((S)-1-(5-(4-Fluoro-3-methylphenyl)pyrimidin-2-YL)ethyl)amino)pyrimidin-4-YL)-4-isopropyloxazolidin-2-one
CID 71542286
(4s)-3-{trans-4-[6-Amino-5-(Pyrimidin-2-Yl)pyridin-3-Yl]cyclohexyl}-5,5-Dimethyl-4-Phenyl-1,3-Oxazolidin-2-One
CID 71660496
(4s)-3-(2-{[(1s)-1-Phenylethyl]amino}pyrimidin-4-Yl)-4-(Propan-2-Yl)-1,3-Oxazolidin-2-One
CID 89490055
N*2*-Phenethyl-N*4*-((S)-1-phenyl-ethyl)-pyrimidine-2,4-diamine
CID 44393180
Pyrimidine, 2-((1-benzyl-4-piperidyl)amino)-
CID 3059129
4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine
CID 112885084
N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 118716418
n2-[2-(4-Fluorophenyl)ethyl]-n4-(1-phenylethyl)pyrimidine-2,4-diamine
CID 9945703
4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)-N-(4-cyclohexylphenyl)piperazine-1-carboxamide
CID 12004398
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 53380858
tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 57686750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(benzhydrylamino)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(benzhydrylamino)pyrimidin-2-yl]piperazine-1-carboxylate (CID 56665232) is tert-butyl 4-[4-(benzhydrylamino)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(benzhydrylamino)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(benzhydrylamino)pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-(benzhydrylamino)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is ZSZJENSOCJBMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-26(2,3)33-25(32)31-18-16-30(17-19-31)24-27-15-14-22(29-24)28-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15,23H,16-19H2,1-3H3,(H,27,28,29).
What are the key properties of tert-butyl 4-[4-(benzhydrylamino)pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(benzhydrylamino)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 445.57 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(benzhydrylamino)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 56665232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).