tert-butyl N-[(1R,3S)-3-imidazo[1,5-a]pyrimidin-6-ylcyclohexyl]carbamate

C17H24N4O2 — CID 168893905

IUPACtert-butyl N-[(1R,3S)-3-imidazo[1,5-a]pyrimidin-6-ylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](c2ncc3ncccn23)C1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)20-13-7-4-6-12(10-13)15-19-11-14-18-8-5-9-21(14)15/h5,8-9,11-13H,4,6-7,10H2,1-3H3,(H,20,22)/t12-,13+/m0/s1
InChIKeyCNWQQOACXQXQOS-QWHCGFSZSA-N
MW316.41 g/mol
LogP3.28
Rot. Bonds2

About tert-butyl N-[(1R,3S)-3-imidazo[1,5-a]pyrimidin-6-ylcyclohexyl]carbamate

tert-butyl N-[(1R,3S)-3-imidazo[1,5-a]pyrimidin-6-ylcyclohexyl]carbamate (PubChem CID 168893905) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-imidazo[1,5-a]pyrimidin-6-ylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-imidazo[1,5-a]pyrimidin-6-ylcyclohexyl]carbamate
PubChem CID168893905
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nametert-butyl N-[(1R,3S)-3-imidazo[1,5-a]pyrimidin-6-ylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](c2ncc3ncccn23)C1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)20-13-7-4-6-12(10-13)15-19-11-14-18-8-5-9-21(14)15/h5,8-9,11-13H,4,6-7,10H2,1-3H3,(H,20,22)/t12-,13+/m0/s1
InChIKeyCNWQQOACXQXQOS-QWHCGFSZSA-N
XLogP3.28
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-imidazo[1,5-a]pyrimidin-6-ylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-imidazo[1,5-a]pyrimidin-6-ylcyclohexyl]carbamate (CID 168893905) is tert-butyl N-[(1R,3S)-3-imidazo[1,5-a]pyrimidin-6-ylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-imidazo[1,5-a]pyrimidin-6-ylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-imidazo[1,5-a]pyrimidin-6-ylcyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](c2ncc3ncccn23)C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-imidazo[1,5-a]pyrimidin-6-ylcyclohexyl]carbamate?
The InChIKey is CNWQQOACXQXQOS-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)20-13-7-4-6-12(10-13)15-19-11-14-18-8-5-9-21(14)15/h5,8-9,11-13H,4,6-7,10H2,1-3H3,(H,20,22)/t12-,13+/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-imidazo[1,5-a]pyrimidin-6-ylcyclohexyl]carbamate?
tert-butyl N-[(1R,3S)-3-imidazo[1,5-a]pyrimidin-6-ylcyclohexyl]carbamate has a molecular weight of 316.41 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-imidazo[1,5-a]pyrimidin-6-ylcyclohexyl]carbamate is sourced from PubChem (CID 168893905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).