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

C19H23N5O3 — CID 109302171

IUPACethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccnc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C19H23N5O3/c1-3-27-18(26)14-4-6-15(7-5-14)21-17(25)16-8-9-20-19(22-16)24-12-10-23(2)11-13-24/h4-9H,3,10-13H2,1-2H3,(H,21,25)
InChIKeyDTENMIJHTLDHIN-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.66
Rot. Bonds5

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

ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109302171) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109302171
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Nameethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccnc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C19H23N5O3/c1-3-27-18(26)14-4-6-15(7-5-14)21-17(25)16-8-9-20-19(22-16)24-12-10-23(2)11-13-24/h4-9H,3,10-13H2,1-2H3,(H,21,25)
InChIKeyDTENMIJHTLDHIN-UHFFFAOYSA-N
XLogP1.66
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methylpiperazin-1-yl)-N-phenylpyrimidine-4-carboxamide
CID 109302090
2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109302142
methyl 4-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate
CID 109300468
2-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109302434
ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate
CID 109030572
ethyl 4-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302237
N-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297550
ethyl 4-[[2-(dipropylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109312955
ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317016
ethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate
CID 108500168
ethyl 4-[4-[(3-fluorophenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 109310266
N-(4-ethylphenyl)-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109325780

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate (CID 109302171) is ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccnc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is DTENMIJHTLDHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-3-27-18(26)14-4-6-15(7-5-14)21-17(25)16-8-9-20-19(22-16)24-12-10-23(2)11-13-24/h4-9H,3,10-13H2,1-2H3,(H,21,25).
What are the key properties of ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 369.43 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109302171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).