ethyl 2-(5-benzhydryl-2,5-diazabicyclo[2.2.0]hexan-2-yl)pyrimidine-5-carboxylate

C24H24N4O2 — CID 70235299

IUPACethyl 2-(5-benzhydryl-2,5-diazabicyclo[2.2.0]hexan-2-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC3C2CN3C(c2ccccc2)c2ccccc2)nc1
InChIInChI=1S/C24H24N4O2/c1-2-30-23(29)19-13-25-24(26-14-19)28-16-20-21(28)15-27(20)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,20-22H,2,15-16H2,1H3
InChIKeyDBZPTSHCSAHOHM-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.32
Rot. Bonds6

About ethyl 2-(5-benzhydryl-2,5-diazabicyclo[2.2.0]hexan-2-yl)pyrimidine-5-carboxylate

ethyl 2-(5-benzhydryl-2,5-diazabicyclo[2.2.0]hexan-2-yl)pyrimidine-5-carboxylate (PubChem CID 70235299) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 2-(5-benzhydryl-2,5-diazabicyclo[2.2.0]hexan-2-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-benzhydryl-2,5-diazabicyclo[2.2.0]hexan-2-yl)pyrimidine-5-carboxylate
PubChem CID70235299
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Nameethyl 2-(5-benzhydryl-2,5-diazabicyclo[2.2.0]hexan-2-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC3C2CN3C(c2ccccc2)c2ccccc2)nc1
InChIInChI=1S/C24H24N4O2/c1-2-30-23(29)19-13-25-24(26-14-19)28-16-20-21(28)15-27(20)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,20-22H,2,15-16H2,1H3
InChIKeyDBZPTSHCSAHOHM-UHFFFAOYSA-N
XLogP3.32
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-benzhydryl-2,5-diazabicyclo[2.2.0]hexan-2-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(5-benzhydryl-2,5-diazabicyclo[2.2.0]hexan-2-yl)pyrimidine-5-carboxylate (CID 70235299) is ethyl 2-(5-benzhydryl-2,5-diazabicyclo[2.2.0]hexan-2-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(5-benzhydryl-2,5-diazabicyclo[2.2.0]hexan-2-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(5-benzhydryl-2,5-diazabicyclo[2.2.0]hexan-2-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CC3C2CN3C(c2ccccc2)c2ccccc2)nc1.
What is the InChIKey of ethyl 2-(5-benzhydryl-2,5-diazabicyclo[2.2.0]hexan-2-yl)pyrimidine-5-carboxylate?
The InChIKey is DBZPTSHCSAHOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-2-30-23(29)19-13-25-24(26-14-19)28-16-20-21(28)15-27(20)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,20-22H,2,15-16H2,1H3.
What are the key properties of ethyl 2-(5-benzhydryl-2,5-diazabicyclo[2.2.0]hexan-2-yl)pyrimidine-5-carboxylate?
ethyl 2-(5-benzhydryl-2,5-diazabicyclo[2.2.0]hexan-2-yl)pyrimidine-5-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-benzhydryl-2,5-diazabicyclo[2.2.0]hexan-2-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 70235299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).