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

C15H25N5O2 — CID 112897885

IUPACethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc(NC(C)(C)C)n2)CC1
InChIInChI=1S/C15H25N5O2/c1-5-22-14(21)20-10-8-19(9-11-20)12-6-7-16-13(17-12)18-15(2,3)4/h6-7H,5,8-11H2,1-4H3,(H,16,17,18)
InChIKeyVMSCDAAVXSBPNX-UHFFFAOYSA-N
MW307.40 g/mol
LogP1.97
Rot. Bonds3

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

ethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 112897885) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is ethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID112897885
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Nameethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc(NC(C)(C)C)n2)CC1
InChIInChI=1S/C15H25N5O2/c1-5-22-14(21)20-10-8-19(9-11-20)12-6-7-16-13(17-12)18-15(2,3)4/h6-7H,5,8-11H2,1-4H3,(H,16,17,18)
InChIKeyVMSCDAAVXSBPNX-UHFFFAOYSA-N
XLogP1.97
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897919
ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 112895472
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-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897882
ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 112895965
4-(azepan-1-yl)-N-tert-butylpyrimidin-2-amine
CID 112899807
1-[4-(2-hydrazinylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 80928222
ethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112940126
ethyl 4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112919896
ethyl 4-[3-(aminomethyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate
CID 107876783

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate (CID 112897885) is ethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccnc(NC(C)(C)C)n2)CC1.
What is the InChIKey of ethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is VMSCDAAVXSBPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-5-22-14(21)20-10-8-19(9-11-20)12-6-7-16-13(17-12)18-15(2,3)4/h6-7H,5,8-11H2,1-4H3,(H,16,17,18).
What are the key properties of ethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 307.40 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112897885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).