ethyl 5-amino-2,6-bis[2-(2-ethoxy-2-oxoethoxy)anilino]pyrimidine-4-carboxylate

C27H31N5O8 — CID 174488881

IUPACethyl 5-amino-2,6-bis[2-(2-ethoxy-2-oxoethoxy)anilino]pyrimidine-4-carboxylate
SMILESCCOC(=O)COc1ccccc1Nc1nc(Nc2ccccc2OCC(=O)OCC)c(N)c(C(=O)OCC)n1
InChIInChI=1S/C27H31N5O8/c1-4-36-21(33)15-39-19-13-9-7-11-17(19)29-25-23(28)24(26(35)38-6-3)31-27(32-25)30-18-12-8-10-14-20(18)40-16-22(34)37-5-2/h7-14H,4-6,15-16,28H2,1-3H3,(H2,29,30,31,32)
InChIKeyYXMYLCWUHNYGSO-UHFFFAOYSA-N
MW553.57 g/mol
LogP3.61
Rot. Bonds14

About ethyl 5-amino-2,6-bis[2-(2-ethoxy-2-oxoethoxy)anilino]pyrimidine-4-carboxylate

ethyl 5-amino-2,6-bis[2-(2-ethoxy-2-oxoethoxy)anilino]pyrimidine-4-carboxylate (PubChem CID 174488881) has the molecular formula C27H31N5O8 and a molecular weight of 553.57 g/mol. Its IUPAC name is ethyl 5-amino-2,6-bis[2-(2-ethoxy-2-oxoethoxy)anilino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2,6-bis[2-(2-ethoxy-2-oxoethoxy)anilino]pyrimidine-4-carboxylate
PubChem CID174488881
Molecular FormulaC27H31N5O8
Molecular Weight553.57 g/mol
Exact Mass553.22
IUPAC Nameethyl 5-amino-2,6-bis[2-(2-ethoxy-2-oxoethoxy)anilino]pyrimidine-4-carboxylate
SMILESCCOC(=O)COc1ccccc1Nc1nc(Nc2ccccc2OCC(=O)OCC)c(N)c(C(=O)OCC)n1
InChIInChI=1S/C27H31N5O8/c1-4-36-21(33)15-39-19-13-9-7-11-17(19)29-25-23(28)24(26(35)38-6-3)31-27(32-25)30-18-12-8-10-14-20(18)40-16-22(34)37-5-2/h7-14H,4-6,15-16,28H2,1-3H3,(H2,29,30,31,32)
InChIKeyYXMYLCWUHNYGSO-UHFFFAOYSA-N
XLogP3.61
TPSA173.22 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-2-[4-(hydroxymethyl)anilino]-6-(2-methoxyanilino)pyrimidine-4-carboxylate
CID 57474682
4-N-(2-ethoxyphenyl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80762592
ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 19147874
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate
CID 19135337
[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(2,3-dimethylphenoxy)acetate
CID 7982055
6-ethoxy-2-N-(2-ethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 80763478
ethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 19147988
2-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 1302464
ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967490
ethyl 2-[2-(2-trimethylsilylethynyl)phenoxy]acetate
CID 57415176
ethyl 2-[(2-amino-3-pyridinyl)amino]benzoate
CID 123452552

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2,6-bis[2-(2-ethoxy-2-oxoethoxy)anilino]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-amino-2,6-bis[2-(2-ethoxy-2-oxoethoxy)anilino]pyrimidine-4-carboxylate (CID 174488881) is ethyl 5-amino-2,6-bis[2-(2-ethoxy-2-oxoethoxy)anilino]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-2,6-bis[2-(2-ethoxy-2-oxoethoxy)anilino]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-amino-2,6-bis[2-(2-ethoxy-2-oxoethoxy)anilino]pyrimidine-4-carboxylate is CCOC(=O)COc1ccccc1Nc1nc(Nc2ccccc2OCC(=O)OCC)c(N)c(C(=O)OCC)n1.
What is the InChIKey of ethyl 5-amino-2,6-bis[2-(2-ethoxy-2-oxoethoxy)anilino]pyrimidine-4-carboxylate?
The InChIKey is YXMYLCWUHNYGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O8/c1-4-36-21(33)15-39-19-13-9-7-11-17(19)29-25-23(28)24(26(35)38-6-3)31-27(32-25)30-18-12-8-10-14-20(18)40-16-22(34)37-5-2/h7-14H,4-6,15-16,28H2,1-3H3,(H2,29,30,31,32).
What are the key properties of ethyl 5-amino-2,6-bis[2-(2-ethoxy-2-oxoethoxy)anilino]pyrimidine-4-carboxylate?
ethyl 5-amino-2,6-bis[2-(2-ethoxy-2-oxoethoxy)anilino]pyrimidine-4-carboxylate has a molecular weight of 553.57 g/mol, XLogP of 3.61, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2,6-bis[2-(2-ethoxy-2-oxoethoxy)anilino]pyrimidine-4-carboxylate is sourced from PubChem (CID 174488881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).