ethyl 5-amino-2-[4-(hydroxymethyl)anilino]-6-(2-methoxyanilino)pyrimidine-4-carboxylate

C21H23N5O4 — CID 57474682

IUPACethyl 5-amino-2-[4-(hydroxymethyl)anilino]-6-(2-methoxyanilino)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(CO)cc2)nc(Nc2ccccc2OC)c1N
InChIInChI=1S/C21H23N5O4/c1-3-30-20(28)18-17(22)19(24-15-6-4-5-7-16(15)29-2)26-21(25-18)23-14-10-8-13(12-27)9-11-14/h4-11,27H,3,12,22H2,1-2H3,(H2,23,24,25,26)
InChIKeyKGIKHCFDVLHLNY-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.22
Rot. Bonds8

About ethyl 5-amino-2-[4-(hydroxymethyl)anilino]-6-(2-methoxyanilino)pyrimidine-4-carboxylate

ethyl 5-amino-2-[4-(hydroxymethyl)anilino]-6-(2-methoxyanilino)pyrimidine-4-carboxylate (PubChem CID 57474682) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is ethyl 5-amino-2-[4-(hydroxymethyl)anilino]-6-(2-methoxyanilino)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-[4-(hydroxymethyl)anilino]-6-(2-methoxyanilino)pyrimidine-4-carboxylate
PubChem CID57474682
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Nameethyl 5-amino-2-[4-(hydroxymethyl)anilino]-6-(2-methoxyanilino)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(CO)cc2)nc(Nc2ccccc2OC)c1N
InChIInChI=1S/C21H23N5O4/c1-3-30-20(28)18-17(22)19(24-15-6-4-5-7-16(15)29-2)26-21(25-18)23-14-10-8-13(12-27)9-11-14/h4-11,27H,3,12,22H2,1-2H3,(H2,23,24,25,26)
InChIKeyKGIKHCFDVLHLNY-UHFFFAOYSA-N
XLogP3.22
TPSA131.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze ethyl 5-amino-2-[4-(hydroxymethyl)anilino]-6-(2-methoxyanilino)pyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[4-(hydroxymethyl)anilino]-6-(2-methoxyanilino)pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-amino-2-[4-(hydroxymethyl)anilino]-6-(2-methoxyanilino)pyrimidine-4-carboxylate (CID 57474682) is ethyl 5-amino-2-[4-(hydroxymethyl)anilino]-6-(2-methoxyanilino)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-[4-(hydroxymethyl)anilino]-6-(2-methoxyanilino)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-amino-2-[4-(hydroxymethyl)anilino]-6-(2-methoxyanilino)pyrimidine-4-carboxylate is CCOC(=O)c1nc(Nc2ccc(CO)cc2)nc(Nc2ccccc2OC)c1N.
What is the InChIKey of ethyl 5-amino-2-[4-(hydroxymethyl)anilino]-6-(2-methoxyanilino)pyrimidine-4-carboxylate?
The InChIKey is KGIKHCFDVLHLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-3-30-20(28)18-17(22)19(24-15-6-4-5-7-16(15)29-2)26-21(25-18)23-14-10-8-13(12-27)9-11-14/h4-11,27H,3,12,22H2,1-2H3,(H2,23,24,25,26).
What are the key properties of ethyl 5-amino-2-[4-(hydroxymethyl)anilino]-6-(2-methoxyanilino)pyrimidine-4-carboxylate?
ethyl 5-amino-2-[4-(hydroxymethyl)anilino]-6-(2-methoxyanilino)pyrimidine-4-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[4-(hydroxymethyl)anilino]-6-(2-methoxyanilino)pyrimidine-4-carboxylate is sourced from PubChem (CID 57474682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).