ethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate

C20H25N5O3 — CID 109304473

IUPACethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccnc(NCc3ccc(C)cc3)n2)CC1
InChIInChI=1S/C20H25N5O3/c1-3-28-20(27)25-12-10-24(11-13-25)18(26)17-8-9-21-19(23-17)22-14-16-6-4-15(2)5-7-16/h4-9H,3,10-14H2,1-2H3,(H,21,22,23)
InChIKeyRLUQEORSIAVEHN-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.31
Rot. Bonds5

About ethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 109304473) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID109304473
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Nameethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccnc(NCc3ccc(C)cc3)n2)CC1
InChIInChI=1S/C20H25N5O3/c1-3-28-20(27)25-12-10-24(11-13-25)18(26)17-8-9-21-19(23-17)22-14-16-6-4-15(2)5-7-16/h4-9H,3,10-14H2,1-2H3,(H,21,22,23)
InChIKeyRLUQEORSIAVEHN-UHFFFAOYSA-N
XLogP2.31
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109306352
[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109304475
ethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109310281
ethyl 4-[2-(propan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109295181
ethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109297137
ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109299362
(4-ethylpiperazin-1-yl)-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]methanone
CID 109302541
(4-ethylpiperazin-1-yl)-[2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109302527
[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299157
4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302844
(4-ethylpiperazin-1-yl)-[2-(4-methylanilino)pyrimidin-4-yl]methanone
CID 109302586
(2-methyl-2,3-dihydroindol-1-yl)-[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109304559

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate (CID 109304473) is ethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccnc(NCc3ccc(C)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is RLUQEORSIAVEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-28-20(27)25-12-10-24(11-13-25)18(26)17-8-9-21-19(23-17)22-14-16-6-4-15(2)5-7-16/h4-9H,3,10-14H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109304473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).