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

C17H21N3O4 — CID 89433922

IUPACethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(NCc2c(OC)cc(C)cc2OC)ncn1
InChIInChI=1S/C17H21N3O4/c1-5-24-17(21)13-8-16(20-10-19-13)18-9-12-14(22-3)6-11(2)7-15(12)23-4/h6-8,10H,5,9H2,1-4H3,(H,18,19,20)
InChIKeyOCKLTVMBLSIPME-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.59
Rot. Bonds7

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

ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate (PubChem CID 89433922) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate
PubChem CID89433922
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nameethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(NCc2c(OC)cc(C)cc2OC)ncn1
InChIInChI=1S/C17H21N3O4/c1-5-24-17(21)13-8-16(20-10-19-13)18-9-12-14(22-3)6-11(2)7-15(12)23-4/h6-8,10H,5,9H2,1-4H3,(H,18,19,20)
InChIKeyOCKLTVMBLSIPME-UHFFFAOYSA-N
XLogP2.59
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate (CID 89433922) is ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate is CCOC(=O)c1cc(NCc2c(OC)cc(C)cc2OC)ncn1.
What is the InChIKey of ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate?
The InChIKey is OCKLTVMBLSIPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-5-24-17(21)13-8-16(20-10-19-13)18-9-12-14(22-3)6-11(2)7-15(12)23-4/h6-8,10H,5,9H2,1-4H3,(H,18,19,20).
What are the key properties of ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate?
ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 89433922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).