ethyl 4-(4-methoxyphenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate

C21H22N4O3 — CID 22142645

IUPACethyl 4-(4-methoxyphenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCc2ccccn2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C21H22N4O3/c1-3-28-20(26)18-14-24-21(23-13-11-16-6-4-5-12-22-16)25-19(18)15-7-9-17(27-2)10-8-15/h4-10,12,14H,3,11,13H2,1-2H3,(H,23,24,25)
InChIKeyPFROBDDHJGGNOF-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.38
Rot. Bonds8

About ethyl 4-(4-methoxyphenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate

ethyl 4-(4-methoxyphenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate (PubChem CID 22142645) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate
PubChem CID22142645
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Nameethyl 4-(4-methoxyphenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCc2ccccn2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C21H22N4O3/c1-3-28-20(26)18-14-24-21(23-13-11-16-6-4-5-12-22-16)25-19(18)15-7-9-17(27-2)10-8-15/h4-10,12,14H,3,11,13H2,1-2H3,(H,23,24,25)
InChIKeyPFROBDDHJGGNOF-UHFFFAOYSA-N
XLogP3.38
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate (CID 22142645) is ethyl 4-(4-methoxyphenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCc2ccccn2)nc1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate?
The InChIKey is PFROBDDHJGGNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-28-20(26)18-14-24-21(23-13-11-16-6-4-5-12-22-16)25-19(18)15-7-9-17(27-2)10-8-15/h4-10,12,14H,3,11,13H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 4-(4-methoxyphenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate?
ethyl 4-(4-methoxyphenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 22142645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).