ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate

C21H22N4O4 — CID 171546729

IUPACethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccccc2OC)nc1Nc1cccc(OC)c1
InChIInChI=1S/C21H22N4O4/c1-4-29-20(26)16-13-22-21(24-17-10-5-6-11-18(17)28-3)25-19(16)23-14-8-7-9-15(12-14)27-2/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyJBPQSSRLUGBGIO-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.16
Rot. Bonds8

About ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate

ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate (PubChem CID 171546729) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate
PubChem CID171546729
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Nameethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccccc2OC)nc1Nc1cccc(OC)c1
InChIInChI=1S/C21H22N4O4/c1-4-29-20(26)16-13-22-21(24-17-10-5-6-11-18(17)28-3)25-19(16)23-14-8-7-9-15(12-14)27-2/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyJBPQSSRLUGBGIO-UHFFFAOYSA-N
XLogP4.16
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
4-(3-methoxyanilino)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
CID 59145704
ethyl 4-(3-methoxyanilino)quinoline-3-carboxylate
CID 709089
ethyl 2-[[4-(3-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930597
ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 9150252
ethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate
CID 22060720
ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
CID 9150222
2-(2-aminoethylamino)-4-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 15458392
ethyl 5-(2-hydroxybenzoyl)-2-(3-methoxyanilino)pyridine-3-carboxylate
CID 142747669
ethyl 2,4-bis(1H-indazol-7-ylamino)pyrimidine-5-carboxylate
CID 22060714
ethyl 5-amino-2-(3-methoxyanilino)benzoate
CID 61306565
ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22061051

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate (CID 171546729) is ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccccc2OC)nc1Nc1cccc(OC)c1.
What is the InChIKey of ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate?
The InChIKey is JBPQSSRLUGBGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-4-29-20(26)16-13-22-21(24-17-10-5-6-11-18(17)28-3)25-19(16)23-14-8-7-9-15(12-14)27-2/h5-13H,4H2,1-3H3,(H2,22,23,24,25).
What are the key properties of ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate?
ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate is sourced from PubChem (CID 171546729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).