dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate

C24H20N2O8 — CID 122204693

IUPACdimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate
SMILESCOC(=O)c1ccc(-c2nc(C(=O)OC)c(-c3ccc(C(=O)OC)cc3)c(C(=O)OC)n2)cc1
InChIInChI=1S/C24H20N2O8/c1-31-21(27)15-9-5-13(6-10-15)17-18(23(29)33-3)25-20(26-19(17)24(30)34-4)14-7-11-16(12-8-14)22(28)32-2/h5-12H,1-4H3
InChIKeyXYMAESFVLGVVAW-UHFFFAOYSA-N
MW464.43 g/mol
LogP2.96
Rot. Bonds6

About dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate

dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate (PubChem CID 122204693) has the molecular formula C24H20N2O8 and a molecular weight of 464.43 g/mol. Its IUPAC name is dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate
PubChem CID122204693
Molecular FormulaC24H20N2O8
Molecular Weight464.43 g/mol
Exact Mass464.12
IUPAC Namedimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate
SMILESCOC(=O)c1ccc(-c2nc(C(=O)OC)c(-c3ccc(C(=O)OC)cc3)c(C(=O)OC)n2)cc1
InChIInChI=1S/C24H20N2O8/c1-31-21(27)15-9-5-13(6-10-15)17-18(23(29)33-3)25-20(26-19(17)24(30)34-4)14-7-11-16(12-8-14)22(28)32-2/h5-12H,1-4H3
InChIKeyXYMAESFVLGVVAW-UHFFFAOYSA-N
XLogP2.96
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate
CID 177490253
methyl 2,6-bis(4-methoxyphenyl)-5-methylpyrimidine-4-carboxylate
CID 90960617
methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3094623
iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 3915024
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 6-amino-2-(4-bromophenyl)-5-hydroxypyrimidine-4-carboxylate
CID 137484732
methyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate
CID 163934014

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate?
The IUPAC name of dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate (CID 122204693) is dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate?
The canonical SMILES for dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate is COC(=O)c1ccc(-c2nc(C(=O)OC)c(-c3ccc(C(=O)OC)cc3)c(C(=O)OC)n2)cc1.
What is the InChIKey of dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate?
The InChIKey is XYMAESFVLGVVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O8/c1-31-21(27)15-9-5-13(6-10-15)17-18(23(29)33-3)25-20(26-19(17)24(30)34-4)14-7-11-16(12-8-14)22(28)32-2/h5-12H,1-4H3.
What are the key properties of dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate?
dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate has a molecular weight of 464.43 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate is sourced from PubChem (CID 122204693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).