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

C22H36N2O4 — CID 56963014

IUPACdiethyl 1,3-dicyclohexyl-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(C2CCCCC2)CN(C2CCCCC2)C1
InChIInChI=1S/C22H36N2O4/c1-3-27-21(25)19-15-23(17-11-7-5-8-12-17)16-24(18-13-9-6-10-14-18)20(19)22(26)28-4-2/h17-18H,3-16H2,1-2H3
InChIKeyNKVIKTMLSLMZTN-UHFFFAOYSA-N
MW392.54 g/mol
LogP3.61
Rot. Bonds6

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

diethyl 1,3-dicyclohexyl-2,4-dihydropyrimidine-5,6-dicarboxylate (PubChem CID 56963014) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is diethyl 1,3-dicyclohexyl-2,4-dihydropyrimidine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,3-dicyclohexyl-2,4-dihydropyrimidine-5,6-dicarboxylate
PubChem CID56963014
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Namediethyl 1,3-dicyclohexyl-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(C2CCCCC2)CN(C2CCCCC2)C1
InChIInChI=1S/C22H36N2O4/c1-3-27-21(25)19-15-23(17-11-7-5-8-12-17)16-24(18-13-9-6-10-14-18)20(19)22(26)28-4-2/h17-18H,3-16H2,1-2H3
InChIKeyNKVIKTMLSLMZTN-UHFFFAOYSA-N
XLogP3.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,3-dicyclohexyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
The IUPAC name of diethyl 1,3-dicyclohexyl-2,4-dihydropyrimidine-5,6-dicarboxylate (CID 56963014) is diethyl 1,3-dicyclohexyl-2,4-dihydropyrimidine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 1,3-dicyclohexyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
The canonical SMILES for diethyl 1,3-dicyclohexyl-2,4-dihydropyrimidine-5,6-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(C2CCCCC2)CN(C2CCCCC2)C1.
What is the InChIKey of diethyl 1,3-dicyclohexyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
The InChIKey is NKVIKTMLSLMZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-3-27-21(25)19-15-23(17-11-7-5-8-12-17)16-24(18-13-9-6-10-14-18)20(19)22(26)28-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of diethyl 1,3-dicyclohexyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
diethyl 1,3-dicyclohexyl-2,4-dihydropyrimidine-5,6-dicarboxylate has a molecular weight of 392.54 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,3-dicyclohexyl-2,4-dihydropyrimidine-5,6-dicarboxylate is sourced from PubChem (CID 56963014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).