ethyl 2,4-di(propan-2-yl)-6-pyridin-4-yl-1,3-diazinane-5-carboxylate

C18H29N3O2 — CID 70373816

IUPACethyl 2,4-di(propan-2-yl)-6-pyridin-4-yl-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1C(c2ccncc2)NC(C(C)C)NC1C(C)C
InChIInChI=1S/C18H29N3O2/c1-6-23-18(22)14-15(11(2)3)20-17(12(4)5)21-16(14)13-7-9-19-10-8-13/h7-12,14-17,20-21H,6H2,1-5H3
InChIKeyKSIRVEWLAOHJQZ-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.50
Rot. Bonds5

About ethyl 2,4-di(propan-2-yl)-6-pyridin-4-yl-1,3-diazinane-5-carboxylate

ethyl 2,4-di(propan-2-yl)-6-pyridin-4-yl-1,3-diazinane-5-carboxylate (PubChem CID 70373816) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is ethyl 2,4-di(propan-2-yl)-6-pyridin-4-yl-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-di(propan-2-yl)-6-pyridin-4-yl-1,3-diazinane-5-carboxylate
PubChem CID70373816
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nameethyl 2,4-di(propan-2-yl)-6-pyridin-4-yl-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1C(c2ccncc2)NC(C(C)C)NC1C(C)C
InChIInChI=1S/C18H29N3O2/c1-6-23-18(22)14-15(11(2)3)20-17(12(4)5)21-16(14)13-7-9-19-10-8-13/h7-12,14-17,20-21H,6H2,1-5H3
InChIKeyKSIRVEWLAOHJQZ-UHFFFAOYSA-N
XLogP2.50
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2,4-di(propan-2-yl)-6-pyridin-4-yl-1,3-diazinane-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-di(propan-2-yl)-6-pyridin-4-yl-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 2,4-di(propan-2-yl)-6-pyridin-4-yl-1,3-diazinane-5-carboxylate (CID 70373816) is ethyl 2,4-di(propan-2-yl)-6-pyridin-4-yl-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 2,4-di(propan-2-yl)-6-pyridin-4-yl-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 2,4-di(propan-2-yl)-6-pyridin-4-yl-1,3-diazinane-5-carboxylate is CCOC(=O)C1C(c2ccncc2)NC(C(C)C)NC1C(C)C.
What is the InChIKey of ethyl 2,4-di(propan-2-yl)-6-pyridin-4-yl-1,3-diazinane-5-carboxylate?
The InChIKey is KSIRVEWLAOHJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-6-23-18(22)14-15(11(2)3)20-17(12(4)5)21-16(14)13-7-9-19-10-8-13/h7-12,14-17,20-21H,6H2,1-5H3.
What are the key properties of ethyl 2,4-di(propan-2-yl)-6-pyridin-4-yl-1,3-diazinane-5-carboxylate?
ethyl 2,4-di(propan-2-yl)-6-pyridin-4-yl-1,3-diazinane-5-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-di(propan-2-yl)-6-pyridin-4-yl-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 70373816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).