N-[(1S,3S,4S)-4-butoxy-3-ethylcyclohexyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide

C21H32N4O2 — CID 145078548

IUPACN-[(1S,3S,4S)-4-butoxy-3-ethylcyclohexyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide
SMILESCCCCO[C@H]1CC[C@H](NC(=O)c2ncn3c(C)cc(C)nc23)C[C@@H]1CC
InChIInChI=1S/C21H32N4O2/c1-5-7-10-27-18-9-8-17(12-16(18)6-2)24-21(26)19-20-23-14(3)11-15(4)25(20)13-22-19/h11,13,16-18H,5-10,12H2,1-4H3,(H,24,26)/t16-,17-,18-/m0/s1
InChIKeyINMWTWKPQKFFKP-BZSNNMDCSA-N
MW372.51 g/mol
LogP3.84
Rot. Bonds7

About N-[(1S,3S,4S)-4-butoxy-3-ethylcyclohexyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide

N-[(1S,3S,4S)-4-butoxy-3-ethylcyclohexyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide (PubChem CID 145078548) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is N-[(1S,3S,4S)-4-butoxy-3-ethylcyclohexyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S,4S)-4-butoxy-3-ethylcyclohexyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide
PubChem CID145078548
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC NameN-[(1S,3S,4S)-4-butoxy-3-ethylcyclohexyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide
SMILESCCCCO[C@H]1CC[C@H](NC(=O)c2ncn3c(C)cc(C)nc23)C[C@@H]1CC
InChIInChI=1S/C21H32N4O2/c1-5-7-10-27-18-9-8-17(12-16(18)6-2)24-21(26)19-20-23-14(3)11-15(4)25(20)13-22-19/h11,13,16-18H,5-10,12H2,1-4H3,(H,24,26)/t16-,17-,18-/m0/s1
InChIKeyINMWTWKPQKFFKP-BZSNNMDCSA-N
XLogP3.84
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,4S)-4-butoxy-3-ethylcyclohexyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide?
The IUPAC name of N-[(1S,3S,4S)-4-butoxy-3-ethylcyclohexyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide (CID 145078548) is N-[(1S,3S,4S)-4-butoxy-3-ethylcyclohexyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide.
What is the SMILES notation for N-[(1S,3S,4S)-4-butoxy-3-ethylcyclohexyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide?
The canonical SMILES for N-[(1S,3S,4S)-4-butoxy-3-ethylcyclohexyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide is CCCCO[C@H]1CC[C@H](NC(=O)c2ncn3c(C)cc(C)nc23)C[C@@H]1CC.
What is the InChIKey of N-[(1S,3S,4S)-4-butoxy-3-ethylcyclohexyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide?
The InChIKey is INMWTWKPQKFFKP-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-5-7-10-27-18-9-8-17(12-16(18)6-2)24-21(26)19-20-23-14(3)11-15(4)25(20)13-22-19/h11,13,16-18H,5-10,12H2,1-4H3,(H,24,26)/t16-,17-,18-/m0/s1.
What are the key properties of N-[(1S,3S,4S)-4-butoxy-3-ethylcyclohexyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide?
N-[(1S,3S,4S)-4-butoxy-3-ethylcyclohexyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide has a molecular weight of 372.51 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S,4S)-4-butoxy-3-ethylcyclohexyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 145078548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).