tert-butyl 4-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate

C20H29ClF2N4O2 — CID 139300350

IUPACtert-butyl 4-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(Cl)nc(NC3CCC(F)(F)CC3)n2)CC1
InChIInChI=1S/C20H29ClF2N4O2/c1-19(2,3)29-18(28)27-10-6-13(7-11-27)15-12-16(21)26-17(25-15)24-14-4-8-20(22,23)9-5-14/h12-14H,4-11H2,1-3H3,(H,24,25,26)
InChIKeyCGRKQGBSTXUEBI-UHFFFAOYSA-N
MW430.93 g/mol
LogP5.23
Rot. Bonds3

About tert-butyl 4-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 139300350) has the molecular formula C20H29ClF2N4O2 and a molecular weight of 430.93 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID139300350
Molecular FormulaC20H29ClF2N4O2
Molecular Weight430.93 g/mol
Exact Mass430.19
IUPAC Nametert-butyl 4-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(Cl)nc(NC3CCC(F)(F)CC3)n2)CC1
InChIInChI=1S/C20H29ClF2N4O2/c1-19(2,3)29-18(28)27-10-6-13(7-11-27)15-12-16(21)26-17(25-15)24-14-4-8-20(22,23)9-5-14/h12-14H,4-11H2,1-3H3,(H,24,25,26)
InChIKeyCGRKQGBSTXUEBI-UHFFFAOYSA-N
XLogP5.23
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.93
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate (CID 139300350) is tert-butyl 4-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(Cl)nc(NC3CCC(F)(F)CC3)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is CGRKQGBSTXUEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClF2N4O2/c1-19(2,3)29-18(28)27-10-6-13(7-11-27)15-12-16(21)26-17(25-15)24-14-4-8-20(22,23)9-5-14/h12-14H,4-11H2,1-3H3,(H,24,25,26).
What are the key properties of tert-butyl 4-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 430.93 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 139300350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).