tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate

C21H29N5O2 — CID 122624197

IUPACtert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C21H29N5O2/c1-15-6-8-17(9-7-15)23-19-22-16(2)14-18(24-19)25-10-12-26(13-11-25)20(27)28-21(3,4)5/h6-9,14H,10-13H2,1-5H3,(H,22,23,24)
InChIKeyBISXMZVFJLXYEH-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 122624197) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID122624197
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Nametert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C21H29N5O2/c1-15-6-8-17(9-7-15)23-19-22-16(2)14-18(24-19)25-10-12-26(13-11-25)20(27)28-21(3,4)5/h6-9,14H,10-13H2,1-5H3,(H,22,23,24)
InChIKeyBISXMZVFJLXYEH-UHFFFAOYSA-N
XLogP3.89
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348327
ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112923302
ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923322
3-cyclopentyl-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122348357
(E)-3-(4-methoxyphenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122348442
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 122348463
furan-2-yl-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047675
N-(2,4-dimethylphenyl)-4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53047710
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122348394
1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194155
(E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 122348483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate (CID 122624197) is tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate is Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1.
What is the InChIKey of tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is BISXMZVFJLXYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15-6-8-17(9-7-15)23-19-22-16(2)14-18(24-19)25-10-12-26(13-11-25)20(27)28-21(3,4)5/h6-9,14H,10-13H2,1-5H3,(H,22,23,24).
What are the key properties of tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 383.50 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122624197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).