ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate

C21H29N5O2 — CID 112897919

IUPACethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc(Nc3ccc(C(C)(C)C)cc3)n2)CC1
InChIInChI=1S/C21H29N5O2/c1-5-28-20(27)26-14-12-25(13-15-26)18-10-11-22-19(24-18)23-17-8-6-16(7-9-17)21(2,3)4/h6-11H,5,12-15H2,1-4H3,(H,22,23,24)
InChIKeyWRTSYUBQGVBKFL-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.80
Rot. Bonds4

About ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 112897919) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID112897919
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Nameethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc(Nc3ccc(C(C)(C)C)cc3)n2)CC1
InChIInChI=1S/C21H29N5O2/c1-5-28-20(27)26-14-12-25(13-15-26)18-10-11-22-19(24-18)23-17-8-6-16(7-9-17)21(2,3)4/h6-11H,5,12-15H2,1-4H3,(H,22,23,24)
InChIKeyWRTSYUBQGVBKFL-UHFFFAOYSA-N
XLogP3.80
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897885
ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897936
ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897922
ethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897903
ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 112895472
N-(4-tert-butylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112885157
ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923322
1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888936
ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897882
ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112923302
ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 112895965
1-[4-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112888321

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate (CID 112897919) is ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccnc(Nc3ccc(C(C)(C)C)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is WRTSYUBQGVBKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-5-28-20(27)26-14-12-25(13-15-26)18-10-11-22-19(24-18)23-17-8-6-16(7-9-17)21(2,3)4/h6-11H,5,12-15H2,1-4H3,(H,22,23,24).
What are the key properties of ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 383.50 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112897919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).