ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate

C19H26N6O2 — CID 19138472

IUPACethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(N3CCN(CC)CC3)c2N)c1
InChIInChI=1S/C19H26N6O2/c1-3-24-8-10-25(11-9-24)18-16(20)17(21-13-22-18)23-15-7-5-6-14(12-15)19(26)27-4-2/h5-7,12-13H,3-4,8-11,20H2,1-2H3,(H,21,22,23)
InChIKeyVODYIQPRDISRPG-UHFFFAOYSA-N
MW370.46 g/mol
LogP2.12
Rot. Bonds6

About ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate

ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 19138472) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID19138472
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Nameethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(N3CCN(CC)CC3)c2N)c1
InChIInChI=1S/C19H26N6O2/c1-3-24-8-10-25(11-9-24)18-16(20)17(21-13-22-18)23-15-7-5-6-14(12-15)19(26)27-4-2/h5-7,12-13H,3-4,8-11,20H2,1-2H3,(H,21,22,23)
InChIKeyVODYIQPRDISRPG-UHFFFAOYSA-N
XLogP2.12
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142157
ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19139525
ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142313
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate
CID 19140626
4-N-(3,5-dimethylphenyl)-6-(4-ethylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 22540923
ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19146406
ethyl 3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate
CID 19153422
ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19153439
1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22547552
ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 19150572
ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430634

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate (CID 19138472) is ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncnc(N3CCN(CC)CC3)c2N)c1.
What is the InChIKey of ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is VODYIQPRDISRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-3-24-8-10-25(11-9-24)18-16(20)17(21-13-22-18)23-15-7-5-6-14(12-15)19(26)27-4-2/h5-7,12-13H,3-4,8-11,20H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 370.46 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19138472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).