dimethyl 1,3-bis(4-chlorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate

C20H18Cl2N2O4 — CID 56838090

IUPACdimethyl 1,3-bis(4-chlorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)cc2)CN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H18Cl2N2O4/c1-27-19(25)17-11-23(15-7-3-13(21)4-8-15)12-24(18(17)20(26)28-2)16-9-5-14(22)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyCVJKYAHEPOOFMI-UHFFFAOYSA-N
MW421.28 g/mol
LogP3.88
Rot. Bonds4

About dimethyl 1,3-bis(4-chlorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate

dimethyl 1,3-bis(4-chlorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate (PubChem CID 56838090) has the molecular formula C20H18Cl2N2O4 and a molecular weight of 421.28 g/mol. Its IUPAC name is dimethyl 1,3-bis(4-chlorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,3-bis(4-chlorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate
PubChem CID56838090
Molecular FormulaC20H18Cl2N2O4
Molecular Weight421.28 g/mol
Exact Mass420.06
IUPAC Namedimethyl 1,3-bis(4-chlorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)cc2)CN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H18Cl2N2O4/c1-27-19(25)17-11-23(15-7-3-13(21)4-8-15)12-24(18(17)20(26)28-2)16-9-5-14(22)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyCVJKYAHEPOOFMI-UHFFFAOYSA-N
XLogP3.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,3-bis(4-chlorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate?
The IUPAC name of dimethyl 1,3-bis(4-chlorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate (CID 56838090) is dimethyl 1,3-bis(4-chlorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,3-bis(4-chlorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate?
The canonical SMILES for dimethyl 1,3-bis(4-chlorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)cc2)CN(c2ccc(Cl)cc2)C1.
What is the InChIKey of dimethyl 1,3-bis(4-chlorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate?
The InChIKey is CVJKYAHEPOOFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4/c1-27-19(25)17-11-23(15-7-3-13(21)4-8-15)12-24(18(17)20(26)28-2)16-9-5-14(22)6-10-16/h3-10H,11-12H2,1-2H3.
What are the key properties of dimethyl 1,3-bis(4-chlorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate?
dimethyl 1,3-bis(4-chlorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate has a molecular weight of 421.28 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,3-bis(4-chlorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate is sourced from PubChem (CID 56838090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).