ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate

C20H27N5O3 — CID 112895472

IUPACethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc(NCCc3ccc(OC)cc3)n2)CC1
InChIInChI=1S/C20H27N5O3/c1-3-28-20(26)25-14-12-24(13-15-25)18-9-11-22-19(23-18)21-10-8-16-4-6-17(27-2)7-5-16/h4-7,9,11H,3,8,10,12-15H2,1-2H3,(H,21,22,23)
InChIKeyKAKMFGNWDFWIDX-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.42
Rot. Bonds7

About ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 112895472) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID112895472
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Nameethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc(NCCc3ccc(OC)cc3)n2)CC1
InChIInChI=1S/C20H27N5O3/c1-3-28-20(26)25-14-12-24(13-15-25)18-9-11-22-19(23-18)21-10-8-16-4-6-17(27-2)7-5-16/h4-7,9,11H,3,8,10,12-15H2,1-2H3,(H,21,22,23)
InChIKeyKAKMFGNWDFWIDX-UHFFFAOYSA-N
XLogP2.42
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897885
N-[2-(4-methoxyphenyl)ethyl]-4-morpholin-4-ylpyrimidin-2-amine
CID 112886390
ethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112921204
ethyl 4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109306352
ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897919
3-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 71996669
1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193922
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-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897936
4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 112892567
ethyl 4-[4-[(4-methoxyphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 109174338

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate (CID 112895472) is ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccnc(NCCc3ccc(OC)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is KAKMFGNWDFWIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-3-28-20(26)25-14-12-24(13-15-25)18-9-11-22-19(23-18)21-10-8-16-4-6-17(27-2)7-5-16/h4-7,9,11H,3,8,10,12-15H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112895472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).