ethyl 4-[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate

C20H25N5O3 — CID 109346806

IUPACethyl 4-[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(NCc3ccccc3C)ncn2)CC1
InChIInChI=1S/C20H25N5O3/c1-3-28-20(27)25-10-8-24(9-11-25)19(26)17-12-18(23-14-22-17)21-13-16-7-5-4-6-15(16)2/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,21,22,23)
InChIKeyACNQLSXACYBPFS-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.31
Rot. Bonds5

About ethyl 4-[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 109346806) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 4-[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID109346806
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Nameethyl 4-[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(NCc3ccccc3C)ncn2)CC1
InChIInChI=1S/C20H25N5O3/c1-3-28-20(27)25-10-8-24(9-11-25)19(26)17-12-18(23-14-22-17)21-13-16-7-5-4-6-15(16)2/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,21,22,23)
InChIKeyACNQLSXACYBPFS-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

[6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341636
ethyl 4-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109368526
ethyl 4-[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 109255699
ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352879
1-[4-[6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109346001
ethyl 4-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109346884
(4-ethylpiperazin-1-yl)-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109367302
ethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352871
ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352888
ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109368258
1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109346002
ethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352856

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate (CID 109346806) is ethyl 4-[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(NCc3ccccc3C)ncn2)CC1.
What is the InChIKey of ethyl 4-[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is ACNQLSXACYBPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-28-20(27)25-10-8-24(9-11-25)19(26)17-12-18(23-14-22-17)21-13-16-7-5-4-6-15(16)2/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 4-[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[6-[(2-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-[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109346806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).