diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate

C24H28N2O4 — CID 101437732

IUPACdiethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(Cc2ccccc2)CN(Cc2ccccc2)C1
InChIInChI=1S/C24H28N2O4/c1-3-29-23(27)21-17-25(15-19-11-7-5-8-12-19)18-26(22(21)24(28)30-4-2)16-20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3
InChIKeyDLAVUGMZTINFEP-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.34
Rot. Bonds8

About diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate

diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate (PubChem CID 101437732) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate
PubChem CID101437732
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namediethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(Cc2ccccc2)CN(Cc2ccccc2)C1
InChIInChI=1S/C24H28N2O4/c1-3-29-23(27)21-17-25(15-19-11-7-5-8-12-19)18-26(22(21)24(28)30-4-2)16-20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3
InChIKeyDLAVUGMZTINFEP-UHFFFAOYSA-N
XLogP3.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
CID 15193205
ethyl 1-benzyl-4-(4-ethylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691472
ethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691430
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691446
methyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate
CID 101371123
ethyl 1-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate
CID 59438150
ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate;oxolane
CID 90030612
ethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691520
ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 787906
ethyl 1-benzyl-4-[2-(hydroxymethyl)pyrrol-1-yl]-5-oxo-2H-pyrrole-3-carboxylate
CID 59806923
methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate
CID 67427058

Frequently Asked Questions

What is the IUPAC name of diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
The IUPAC name of diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate (CID 101437732) is diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
The canonical SMILES for diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(Cc2ccccc2)CN(Cc2ccccc2)C1.
What is the InChIKey of diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
The InChIKey is DLAVUGMZTINFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-3-29-23(27)21-17-25(15-19-11-7-5-8-12-19)18-26(22(21)24(28)30-4-2)16-20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3.
What are the key properties of diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate is sourced from PubChem (CID 101437732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).