ethyl 4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate

C13H17F2N3O2 — CID 118392681

IUPACethyl 4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1NC1CCC(F)(F)CC1
InChIInChI=1S/C13H17F2N3O2/c1-2-20-12(19)10-7-16-8-17-11(10)18-9-3-5-13(14,15)6-4-9/h7-9H,2-6H2,1H3,(H,16,17,18)
InChIKeyVGQWIJPUDYLRSV-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.64
Rot. Bonds4

About ethyl 4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate

ethyl 4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate (PubChem CID 118392681) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is ethyl 4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate
PubChem CID118392681
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Nameethyl 4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1NC1CCC(F)(F)CC1
InChIInChI=1S/C13H17F2N3O2/c1-2-20-12(19)10-7-16-8-17-11(10)18-9-3-5-13(14,15)6-4-9/h7-9H,2-6H2,1H3,(H,16,17,18)
InChIKeyVGQWIJPUDYLRSV-UHFFFAOYSA-N
XLogP2.64
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(4,4-difluorocyclohexyl)amino]pyrimidine-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 4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate (CID 118392681) is ethyl 4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate is CCOC(=O)c1cncnc1NC1CCC(F)(F)CC1.
What is the InChIKey of ethyl 4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate?
The InChIKey is VGQWIJPUDYLRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-2-20-12(19)10-7-16-8-17-11(10)18-9-3-5-13(14,15)6-4-9/h7-9H,2-6H2,1H3,(H,16,17,18).
What are the key properties of ethyl 4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate?
ethyl 4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate has a molecular weight of 285.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 118392681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).