3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 4-(2,3-dichlorophenyl)-2-methoxy-6-methyl-4H-pyrimidine-3,5-dicarboxylate

C26H29Cl2N3O5 — CID 57094923

IUPAC3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 4-(2,3-dichlorophenyl)-2-methoxy-6-methyl-4H-pyrimidine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(OC)N(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C26H29Cl2N3O5/c1-5-35-24(32)21-17(2)29-25(34-4)31(23(21)19-12-9-13-20(27)22(19)28)26(33)36-15-14-30(3)16-18-10-7-6-8-11-18/h6-13,23H,5,14-16H2,1-4H3
InChIKeyDJBLIGKKCJIVQH-UHFFFAOYSA-N
MW534.44 g/mol
LogP5.46
Rot. Bonds8

About 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 4-(2,3-dichlorophenyl)-2-methoxy-6-methyl-4H-pyrimidine-3,5-dicarboxylate

3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 4-(2,3-dichlorophenyl)-2-methoxy-6-methyl-4H-pyrimidine-3,5-dicarboxylate (PubChem CID 57094923) has the molecular formula C26H29Cl2N3O5 and a molecular weight of 534.44 g/mol. Its IUPAC name is 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 4-(2,3-dichlorophenyl)-2-methoxy-6-methyl-4H-pyrimidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 4-(2,3-dichlorophenyl)-2-methoxy-6-methyl-4H-pyrimidine-3,5-dicarboxylate
PubChem CID57094923
Molecular FormulaC26H29Cl2N3O5
Molecular Weight534.44 g/mol
Exact Mass533.15
IUPAC Name3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 4-(2,3-dichlorophenyl)-2-methoxy-6-methyl-4H-pyrimidine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(OC)N(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C26H29Cl2N3O5/c1-5-35-24(32)21-17(2)29-25(34-4)31(23(21)19-12-9-13-20(27)22(19)28)26(33)36-15-14-30(3)16-18-10-7-6-8-11-18/h6-13,23H,5,14-16H2,1-4H3
InChIKeyDJBLIGKKCJIVQH-UHFFFAOYSA-N
XLogP5.46
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.44
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 4-(2,3-dichlorophenyl)-2-methoxy-6-methyl-4H-pyrimidine-3,5-dicarboxylate?
The IUPAC name of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 4-(2,3-dichlorophenyl)-2-methoxy-6-methyl-4H-pyrimidine-3,5-dicarboxylate (CID 57094923) is 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 4-(2,3-dichlorophenyl)-2-methoxy-6-methyl-4H-pyrimidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 4-(2,3-dichlorophenyl)-2-methoxy-6-methyl-4H-pyrimidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 4-(2,3-dichlorophenyl)-2-methoxy-6-methyl-4H-pyrimidine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N=C(OC)N(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 4-(2,3-dichlorophenyl)-2-methoxy-6-methyl-4H-pyrimidine-3,5-dicarboxylate?
The InChIKey is DJBLIGKKCJIVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N3O5/c1-5-35-24(32)21-17(2)29-25(34-4)31(23(21)19-12-9-13-20(27)22(19)28)26(33)36-15-14-30(3)16-18-10-7-6-8-11-18/h6-13,23H,5,14-16H2,1-4H3.
What are the key properties of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 4-(2,3-dichlorophenyl)-2-methoxy-6-methyl-4H-pyrimidine-3,5-dicarboxylate?
3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 4-(2,3-dichlorophenyl)-2-methoxy-6-methyl-4H-pyrimidine-3,5-dicarboxylate has a molecular weight of 534.44 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 4-(2,3-dichlorophenyl)-2-methoxy-6-methyl-4H-pyrimidine-3,5-dicarboxylate is sourced from PubChem (CID 57094923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).