ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate

C20H27N5O3 — CID 112923322

IUPACethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C)nc(Nc3ccc(OCC)cc3)n2)CC1
InChIInChI=1S/C20H27N5O3/c1-4-27-17-8-6-16(7-9-17)22-19-21-15(3)14-18(23-19)24-10-12-25(13-11-24)20(26)28-5-2/h6-9,14H,4-5,10-13H2,1-3H3,(H,21,22,23)
InChIKeyZXMZLLKNYRPXRH-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.21
Rot. Bonds6

About ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 112923322) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID112923322
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Nameethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C)nc(Nc3ccc(OCC)cc3)n2)CC1
InChIInChI=1S/C20H27N5O3/c1-4-27-17-8-6-16(7-9-17)22-19-21-15(3)14-18(23-19)24-10-12-25(13-11-24)20(26)28-5-2/h6-9,14H,4-5,10-13H2,1-3H3,(H,21,22,23)
InChIKeyZXMZLLKNYRPXRH-UHFFFAOYSA-N
XLogP3.21
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112923302
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197
ethyl 4-[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923300
ethyl 4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112919896
1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914934
ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914618
ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897919
[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]-(4-phenoxyphenyl)methanone
CID 122348394
ethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112921204
ethyl 4-(2-chloro-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 107877548
ethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957087

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 112923322) is ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(C)nc(Nc3ccc(OCC)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is ZXMZLLKNYRPXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-4-27-17-8-6-16(7-9-17)22-19-21-15(3)14-18(23-19)24-10-12-25(13-11-24)20(26)28-5-2/h6-9,14H,4-5,10-13H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112923322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).