tert-butyl 4-(2,4-diaminopyrimidin-5-yl)piperidine-1-carboxylate

C14H23N5O2 — CID 153291319

IUPACtert-butyl 4-(2,4-diaminopyrimidin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(N)nc2N)CC1
InChIInChI=1S/C14H23N5O2/c1-14(2,3)21-13(20)19-6-4-9(5-7-19)10-8-17-12(16)18-11(10)15/h8-9H,4-7H2,1-3H3,(H4,15,16,17,18)
InChIKeyJVNXNNIXDGOXHU-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.76
Rot. Bonds1

About tert-butyl 4-(2,4-diaminopyrimidin-5-yl)piperidine-1-carboxylate

tert-butyl 4-(2,4-diaminopyrimidin-5-yl)piperidine-1-carboxylate (PubChem CID 153291319) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is tert-butyl 4-(2,4-diaminopyrimidin-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,4-diaminopyrimidin-5-yl)piperidine-1-carboxylate
PubChem CID153291319
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Nametert-butyl 4-(2,4-diaminopyrimidin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(N)nc2N)CC1
InChIInChI=1S/C14H23N5O2/c1-14(2,3)21-13(20)19-6-4-9(5-7-19)10-8-17-12(16)18-11(10)15/h8-9H,4-7H2,1-3H3,(H4,15,16,17,18)
InChIKeyJVNXNNIXDGOXHU-UHFFFAOYSA-N
XLogP1.76
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,4-diaminopyrimidin-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,4-diaminopyrimidin-5-yl)piperidine-1-carboxylate (CID 153291319) is tert-butyl 4-(2,4-diaminopyrimidin-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,4-diaminopyrimidin-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,4-diaminopyrimidin-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnc(N)nc2N)CC1.
What is the InChIKey of tert-butyl 4-(2,4-diaminopyrimidin-5-yl)piperidine-1-carboxylate?
The InChIKey is JVNXNNIXDGOXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-14(2,3)21-13(20)19-6-4-9(5-7-19)10-8-17-12(16)18-11(10)15/h8-9H,4-7H2,1-3H3,(H4,15,16,17,18).
What are the key properties of tert-butyl 4-(2,4-diaminopyrimidin-5-yl)piperidine-1-carboxylate?
tert-butyl 4-(2,4-diaminopyrimidin-5-yl)piperidine-1-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,4-diaminopyrimidin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 153291319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).