tert-butyl 2-(cyclohexylamino)-5-(propan-2-ylamino)pyridine-3-carboxylate

C19H31N3O2 — CID 166146098

IUPACtert-butyl 2-(cyclohexylamino)-5-(propan-2-ylamino)pyridine-3-carboxylate
SMILESCC(C)Nc1cnc(NC2CCCCC2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H31N3O2/c1-13(2)21-15-11-16(18(23)24-19(3,4)5)17(20-12-15)22-14-9-7-6-8-10-14/h11-14,21H,6-10H2,1-5H3,(H,20,22)
InChIKeyCQTZXGFWBOCTJX-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.60
Rot. Bonds5

About tert-butyl 2-(cyclohexylamino)-5-(propan-2-ylamino)pyridine-3-carboxylate

tert-butyl 2-(cyclohexylamino)-5-(propan-2-ylamino)pyridine-3-carboxylate (PubChem CID 166146098) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is tert-butyl 2-(cyclohexylamino)-5-(propan-2-ylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(cyclohexylamino)-5-(propan-2-ylamino)pyridine-3-carboxylate
PubChem CID166146098
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Nametert-butyl 2-(cyclohexylamino)-5-(propan-2-ylamino)pyridine-3-carboxylate
SMILESCC(C)Nc1cnc(NC2CCCCC2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H31N3O2/c1-13(2)21-15-11-16(18(23)24-19(3,4)5)17(20-12-15)22-14-9-7-6-8-10-14/h11-14,21H,6-10H2,1-5H3,(H,20,22)
InChIKeyCQTZXGFWBOCTJX-UHFFFAOYSA-N
XLogP4.60
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyclohexylamino)-5-(propan-2-ylamino)pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-(cyclohexylamino)-5-(propan-2-ylamino)pyridine-3-carboxylate (CID 166146098) is tert-butyl 2-(cyclohexylamino)-5-(propan-2-ylamino)pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(cyclohexylamino)-5-(propan-2-ylamino)pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-(cyclohexylamino)-5-(propan-2-ylamino)pyridine-3-carboxylate is CC(C)Nc1cnc(NC2CCCCC2)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-(cyclohexylamino)-5-(propan-2-ylamino)pyridine-3-carboxylate?
The InChIKey is CQTZXGFWBOCTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-13(2)21-15-11-16(18(23)24-19(3,4)5)17(20-12-15)22-14-9-7-6-8-10-14/h11-14,21H,6-10H2,1-5H3,(H,20,22).
What are the key properties of tert-butyl 2-(cyclohexylamino)-5-(propan-2-ylamino)pyridine-3-carboxylate?
tert-butyl 2-(cyclohexylamino)-5-(propan-2-ylamino)pyridine-3-carboxylate has a molecular weight of 333.48 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(cyclohexylamino)-5-(propan-2-ylamino)pyridine-3-carboxylate is sourced from PubChem (CID 166146098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).