ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate

C17H20ClN3O4 — CID 89433921

IUPACethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncnc(NCc2c(OC)cc(C)cc2OC)c1Cl
InChIInChI=1S/C17H20ClN3O4/c1-5-25-17(22)15-14(18)16(21-9-20-15)19-8-11-12(23-3)6-10(2)7-13(11)24-4/h6-7,9H,5,8H2,1-4H3,(H,19,20,21)
InChIKeyUYEUSOOYJQPRJK-UHFFFAOYSA-N
MW365.82 g/mol
LogP3.24
Rot. Bonds7

About ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate

ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate (PubChem CID 89433921) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate
PubChem CID89433921
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC Nameethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncnc(NCc2c(OC)cc(C)cc2OC)c1Cl
InChIInChI=1S/C17H20ClN3O4/c1-5-25-17(22)15-14(18)16(21-9-20-15)19-8-11-12(23-3)6-10(2)7-13(11)24-4/h6-7,9H,5,8H2,1-4H3,(H,19,20,21)
InChIKeyUYEUSOOYJQPRJK-UHFFFAOYSA-N
XLogP3.24
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate (CID 89433921) is ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate is CCOC(=O)c1ncnc(NCc2c(OC)cc(C)cc2OC)c1Cl.
What is the InChIKey of ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate?
The InChIKey is UYEUSOOYJQPRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-5-25-17(22)15-14(18)16(21-9-20-15)19-8-11-12(23-3)6-10(2)7-13(11)24-4/h6-7,9H,5,8H2,1-4H3,(H,19,20,21).
What are the key properties of ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate?
ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate has a molecular weight of 365.82 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 89433921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).