ethyl 2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate

C13H16ClF2N3O2 — CID 156572801

IUPACethyl 2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1NC1CCC(F)(F)CC1
InChIInChI=1S/C13H16ClF2N3O2/c1-2-21-11(20)9-7-17-12(14)19-10(9)18-8-3-5-13(15,16)6-4-8/h7-8H,2-6H2,1H3,(H,17,18,19)
InChIKeySSELILOTKXPTGE-UHFFFAOYSA-N
MW319.74 g/mol
LogP3.30
Rot. Bonds4

About ethyl 2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate

ethyl 2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate (PubChem CID 156572801) has the molecular formula C13H16ClF2N3O2 and a molecular weight of 319.74 g/mol. Its IUPAC name is ethyl 2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate
PubChem CID156572801
Molecular FormulaC13H16ClF2N3O2
Molecular Weight319.74 g/mol
Exact Mass319.09
IUPAC Nameethyl 2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1NC1CCC(F)(F)CC1
InChIInChI=1S/C13H16ClF2N3O2/c1-2-21-11(20)9-7-17-12(14)19-10(9)18-8-3-5-13(15,16)6-4-8/h7-8H,2-6H2,1H3,(H,17,18,19)
InChIKeySSELILOTKXPTGE-UHFFFAOYSA-N
XLogP3.30
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate (CID 156572801) is ethyl 2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cl)nc1NC1CCC(F)(F)CC1.
What is the InChIKey of ethyl 2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate?
The InChIKey is SSELILOTKXPTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2N3O2/c1-2-21-11(20)9-7-17-12(14)19-10(9)18-8-3-5-13(15,16)6-4-8/h7-8H,2-6H2,1H3,(H,17,18,19).
What are the key properties of ethyl 2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate?
ethyl 2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate has a molecular weight of 319.74 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 156572801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).