ethyl 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carboxylate

C13H16ClF2N3O2 — CID 139300400

IUPACethyl 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(Cl)cc(NC2CCC(F)(F)CC2)n1
InChIInChI=1S/C13H16ClF2N3O2/c1-2-21-12(20)11-18-9(14)7-10(19-11)17-8-3-5-13(15,16)6-4-8/h7-8H,2-6H2,1H3,(H,17,18,19)
InChIKeyUSKQWYWHCRRLRM-UHFFFAOYSA-N
MW319.74 g/mol
LogP3.30
Rot. Bonds4

About ethyl 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carboxylate

ethyl 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carboxylate (PubChem CID 139300400) has the molecular formula C13H16ClF2N3O2 and a molecular weight of 319.74 g/mol. Its IUPAC name is ethyl 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carboxylate
PubChem CID139300400
Molecular FormulaC13H16ClF2N3O2
Molecular Weight319.74 g/mol
Exact Mass319.09
IUPAC Nameethyl 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(Cl)cc(NC2CCC(F)(F)CC2)n1
InChIInChI=1S/C13H16ClF2N3O2/c1-2-21-12(20)11-18-9(14)7-10(19-11)17-8-3-5-13(15,16)6-4-8/h7-8H,2-6H2,1H3,(H,17,18,19)
InChIKeyUSKQWYWHCRRLRM-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 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carboxylate (CID 139300400) is ethyl 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carboxylate is CCOC(=O)c1nc(Cl)cc(NC2CCC(F)(F)CC2)n1.
What is the InChIKey of ethyl 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carboxylate?
The InChIKey is USKQWYWHCRRLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2N3O2/c1-2-21-12(20)11-18-9(14)7-10(19-11)17-8-3-5-13(15,16)6-4-8/h7-8H,2-6H2,1H3,(H,17,18,19).
What are the key properties of ethyl 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carboxylate?
ethyl 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-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 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carboxylate is sourced from PubChem (CID 139300400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).