methyl 5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxylate

C29H28N2O6 — CID 59688050

IUPACmethyl 5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)cc2)nc(OCc2ccc(OC)cc2)c1OCc1ccc(OC)cc1
InChIInChI=1S/C29H28N2O6/c1-19-5-11-22(12-6-19)27-30-25(29(32)35-4)26(36-17-20-7-13-23(33-2)14-8-20)28(31-27)37-18-21-9-15-24(34-3)16-10-21/h5-16H,17-18H2,1-4H3
InChIKeyKSAONGMKMUEBHT-UHFFFAOYSA-N
MW500.55 g/mol
LogP5.41
Rot. Bonds10

About methyl 5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxylate

methyl 5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxylate (PubChem CID 59688050) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is methyl 5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxylate
PubChem CID59688050
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Namemethyl 5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)cc2)nc(OCc2ccc(OC)cc2)c1OCc1ccc(OC)cc1
InChIInChI=1S/C29H28N2O6/c1-19-5-11-22(12-6-19)27-30-25(29(32)35-4)26(36-17-20-7-13-23(33-2)14-8-20)28(31-27)37-18-21-9-15-24(34-3)16-10-21/h5-16H,17-18H2,1-4H3
InChIKeyKSAONGMKMUEBHT-UHFFFAOYSA-N
XLogP5.41
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxylate (CID 59688050) is methyl 5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(C)cc2)nc(OCc2ccc(OC)cc2)c1OCc1ccc(OC)cc1.
What is the InChIKey of methyl 5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxylate?
The InChIKey is KSAONGMKMUEBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-19-5-11-22(12-6-19)27-30-25(29(32)35-4)26(36-17-20-7-13-23(33-2)14-8-20)28(31-27)37-18-21-9-15-24(34-3)16-10-21/h5-16H,17-18H2,1-4H3.
What are the key properties of methyl 5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxylate?
methyl 5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxylate has a molecular weight of 500.55 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-bis[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 59688050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).