ethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate

C20H25N5O3 — CID 109325848

IUPACethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(C)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C20H25N5O3/c1-4-28-19(27)15-7-5-6-8-16(15)22-18(26)17-13-14(2)21-20(23-17)25-11-9-24(3)10-12-25/h5-8,13H,4,9-12H2,1-3H3,(H,22,26)
InChIKeyMBROTXQVBJWZEP-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.97
Rot. Bonds5

About ethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate

ethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109325848) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109325848
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Nameethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(C)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C20H25N5O3/c1-4-28-19(27)15-7-5-6-8-16(15)22-18(26)17-13-14(2)21-20(23-17)25-11-9-24(3)10-12-25/h5-8,13H,4,9-12H2,1-3H3,(H,22,26)
InChIKeyMBROTXQVBJWZEP-UHFFFAOYSA-N
XLogP1.97
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethylphenyl)-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109325780
ethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109319049
ethyl 2-[[2-[butyl(methyl)amino]-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109333628
ethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109367561
ethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112914805
ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate
CID 17067460
ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109334961
2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109334370
ethyl 2-[(2-piperidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109250266
N-butyl-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109320621
N-(3,4-difluorophenyl)-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109325855
6-methyl-2-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109325784

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate (CID 109325848) is ethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cc(C)nc(N2CCN(C)CC2)n1.
What is the InChIKey of ethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is MBROTXQVBJWZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-4-28-19(27)15-7-5-6-8-16(15)22-18(26)17-13-14(2)21-20(23-17)25-11-9-24(3)10-12-25/h5-8,13H,4,9-12H2,1-3H3,(H,22,26).
What are the key properties of ethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
ethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 383.45 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109325848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).