tert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate

C20H26BrN5O2 — CID 70209006

IUPACtert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(Nc3cccc(Br)c3)ncn2)CC1
InChIInChI=1S/C20H26BrN5O2/c1-20(2,3)28-19(27)26-9-7-15(8-10-26)24-17-12-18(23-13-22-17)25-16-6-4-5-14(21)11-16/h4-6,11-13,15H,7-10H2,1-3H3,(H2,22,23,24,25)
InChIKeyXFVYSJVBTGQLRF-UHFFFAOYSA-N
MW448.37 g/mol
LogP4.79
Rot. Bonds4

About tert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 70209006) has the molecular formula C20H26BrN5O2 and a molecular weight of 448.37 g/mol. Its IUPAC name is tert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID70209006
Molecular FormulaC20H26BrN5O2
Molecular Weight448.37 g/mol
Exact Mass447.13
IUPAC Nametert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(Nc3cccc(Br)c3)ncn2)CC1
InChIInChI=1S/C20H26BrN5O2/c1-20(2,3)28-19(27)26-9-7-15(8-10-26)24-17-12-18(23-13-22-17)25-16-6-4-5-14(21)11-16/h4-6,11-13,15H,7-10H2,1-3H3,(H2,22,23,24,25)
InChIKeyXFVYSJVBTGQLRF-UHFFFAOYSA-N
XLogP4.79
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 140978166
tert-butyl 4-[(6-propan-2-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 126849465
tert-butyl 4-[[6-(cyclopropylmethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 126849561
tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
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6-N-(3-bromophenyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 70209213
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
tert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate
CID 167265712
tert-butyl 4-[(6-thiophen-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 126849937
3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193173
tert-butyl 4-[[4-(2-carbamoylanilino)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 117077336
5-bromopyrimidine;tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 162047212
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 70209006) is tert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(Nc3cccc(Br)c3)ncn2)CC1.
What is the InChIKey of tert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is XFVYSJVBTGQLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O2/c1-20(2,3)28-19(27)26-9-7-15(8-10-26)24-17-12-18(23-13-22-17)25-16-6-4-5-14(21)11-16/h4-6,11-13,15H,7-10H2,1-3H3,(H2,22,23,24,25).
What are the key properties of tert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 448.37 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 70209006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).