N-[(1R,5R)-3-butoxy-8-bicyclo[3.2.1]octanyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide

C21H30N4O2 — CID 155147800

IUPACN-[(1R,5R)-3-butoxy-8-bicyclo[3.2.1]octanyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide
SMILESCCCCOC1C[C@H]2CC[C@H](C1)C2NC(=O)c1ncn2c(C)cc(C)nc12
InChIInChI=1S/C21H30N4O2/c1-4-5-8-27-17-10-15-6-7-16(11-17)18(15)24-21(26)19-20-23-13(2)9-14(3)25(20)12-22-19/h9,12,15-18H,4-8,10-11H2,1-3H3,(H,24,26)/t15-,16-,17?,18?/m1/s1
InChIKeyJFMLCKFFZFLWJR-MRLCAUJQSA-N
MW370.50 g/mol
LogP3.45
Rot. Bonds6

About N-[(1R,5R)-3-butoxy-8-bicyclo[3.2.1]octanyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide

N-[(1R,5R)-3-butoxy-8-bicyclo[3.2.1]octanyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide (PubChem CID 155147800) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-[(1R,5R)-3-butoxy-8-bicyclo[3.2.1]octanyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-[(1R,5R)-3-butoxy-8-bicyclo[3.2.1]octanyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide
PubChem CID155147800
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC NameN-[(1R,5R)-3-butoxy-8-bicyclo[3.2.1]octanyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide
SMILESCCCCOC1C[C@H]2CC[C@H](C1)C2NC(=O)c1ncn2c(C)cc(C)nc12
InChIInChI=1S/C21H30N4O2/c1-4-5-8-27-17-10-15-6-7-16(11-17)18(15)24-21(26)19-20-23-13(2)9-14(3)25(20)12-22-19/h9,12,15-18H,4-8,10-11H2,1-3H3,(H,24,26)/t15-,16-,17?,18?/m1/s1
InChIKeyJFMLCKFFZFLWJR-MRLCAUJQSA-N
XLogP3.45
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.45
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-[(1R,5R)-3-butoxy-8-bicyclo[3.2.1]octanyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide?
The IUPAC name of N-[(1R,5R)-3-butoxy-8-bicyclo[3.2.1]octanyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide (CID 155147800) is N-[(1R,5R)-3-butoxy-8-bicyclo[3.2.1]octanyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide.
What is the SMILES notation for N-[(1R,5R)-3-butoxy-8-bicyclo[3.2.1]octanyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide?
The canonical SMILES for N-[(1R,5R)-3-butoxy-8-bicyclo[3.2.1]octanyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide is CCCCOC1C[C@H]2CC[C@H](C1)C2NC(=O)c1ncn2c(C)cc(C)nc12.
What is the InChIKey of N-[(1R,5R)-3-butoxy-8-bicyclo[3.2.1]octanyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide?
The InChIKey is JFMLCKFFZFLWJR-MRLCAUJQSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-4-5-8-27-17-10-15-6-7-16(11-17)18(15)24-21(26)19-20-23-13(2)9-14(3)25(20)12-22-19/h9,12,15-18H,4-8,10-11H2,1-3H3,(H,24,26)/t15-,16-,17?,18?/m1/s1.
What are the key properties of N-[(1R,5R)-3-butoxy-8-bicyclo[3.2.1]octanyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide?
N-[(1R,5R)-3-butoxy-8-bicyclo[3.2.1]octanyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R)-3-butoxy-8-bicyclo[3.2.1]octanyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 155147800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).