tert-butyl 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]piperidine-1-carboxylate

C14H22ClN5O3 — CID 86615299

IUPACtert-butyl 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]piperidine-1-carboxylate
SMILESCOc1nc(Cl)nc(NC2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C14H22ClN5O3/c1-14(2,3)23-13(21)20-7-5-9(6-8-20)16-11-17-10(15)18-12(19-11)22-4/h9H,5-8H2,1-4H3,(H,16,17,18,19)
InChIKeyKHFTUQHEANWKHB-UHFFFAOYSA-N
MW343.82 g/mol
LogP2.35
Rot. Bonds3

About tert-butyl 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]piperidine-1-carboxylate

tert-butyl 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]piperidine-1-carboxylate (PubChem CID 86615299) has the molecular formula C14H22ClN5O3 and a molecular weight of 343.82 g/mol. Its IUPAC name is tert-butyl 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]piperidine-1-carboxylate
PubChem CID86615299
Molecular FormulaC14H22ClN5O3
Molecular Weight343.82 g/mol
Exact Mass343.14
IUPAC Nametert-butyl 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]piperidine-1-carboxylate
SMILESCOc1nc(Cl)nc(NC2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C14H22ClN5O3/c1-14(2,3)23-13(21)20-7-5-9(6-8-20)16-11-17-10(15)18-12(19-11)22-4/h9H,5-8H2,1-4H3,(H,16,17,18,19)
InChIKeyKHFTUQHEANWKHB-UHFFFAOYSA-N
XLogP2.35
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]piperidine-1-carboxylate (CID 86615299) is tert-butyl 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]piperidine-1-carboxylate is COc1nc(Cl)nc(NC2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]piperidine-1-carboxylate?
The InChIKey is KHFTUQHEANWKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5O3/c1-14(2,3)23-13(21)20-7-5-9(6-8-20)16-11-17-10(15)18-12(19-11)22-4/h9H,5-8H2,1-4H3,(H,16,17,18,19).
What are the key properties of tert-butyl 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]piperidine-1-carboxylate has a molecular weight of 343.82 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 86615299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).