ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate

C19H24N4O2 — CID 17067460

IUPACethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C19H24N4O2/c1-3-25-18(24)17-13-15(2)20-19(21-17)23-11-9-22(10-12-23)14-16-7-5-4-6-8-16/h4-8,13H,3,9-12,14H2,1-2H3
InChIKeyVIHVTJLDSQMGHL-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.28
Rot. Bonds5

About ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate

ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate (PubChem CID 17067460) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate
PubChem CID17067460
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Nameethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C19H24N4O2/c1-3-25-18(24)17-13-15(2)20-19(21-17)23-11-9-22(10-12-23)14-16-7-5-4-6-8-16/h4-8,13H,3,9-12,14H2,1-2H3
InChIKeyVIHVTJLDSQMGHL-UHFFFAOYSA-N
XLogP2.28
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-cyclopropyl-6-methylpyrimidine-4-carboxamide
CID 109319885
2-(4-benzylpiperazin-1-yl)-N-cyclopentyl-6-methylpyrimidine-4-carboxamide
CID 109322138
3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid
CID 122029027
2-(4-ethylpiperazin-1-yl)-6-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109326029
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane
CID 112922137
ethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109325848
2-(4-benzylpiperazin-1-yl)-6-methyl-N-propylpyrimidin-4-amine
CID 112906857
ethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate
CID 91674795
2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine
CID 112922133
2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-6-methylpyrimidin-4-amine
CID 112911357
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate (CID 17067460) is ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate is CCOC(=O)c1cc(C)nc(N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate?
The InChIKey is VIHVTJLDSQMGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-3-25-18(24)17-13-15(2)20-19(21-17)23-11-9-22(10-12-23)14-16-7-5-4-6-8-16/h4-8,13H,3,9-12,14H2,1-2H3.
What are the key properties of ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate?
ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate has a molecular weight of 340.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 17067460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).