3-[(benzylamino)methyl]-2-tert-butyl-8-[(2-fluorophenyl)methyl]-6-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one

C33H35FN4O2 — CID 10929574

IUPAC3-[(benzylamino)methyl]-2-tert-butyl-8-[(2-fluorophenyl)methyl]-6-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one
SMILESCOc1cccc(-c2c(C)n(Cc3ccccc3F)c3nc(C(C)(C)C)c(CNCc4ccccc4)n3c2=O)c1
InChIInChI=1S/C33H35FN4O2/c1-22-29(24-15-11-16-26(18-24)40-5)31(39)38-28(20-35-19-23-12-7-6-8-13-23)30(33(2,3)4)36-32(38)37(22)21-25-14-9-10-17-27(25)34/h6-18,35H,19-21H2,1-5H3
InChIKeySBIRIYYEUHHGEN-UHFFFAOYSA-N
MW538.67 g/mol
LogP6.25
Rot. Bonds8

About 3-[(benzylamino)methyl]-2-tert-butyl-8-[(2-fluorophenyl)methyl]-6-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one

3-[(benzylamino)methyl]-2-tert-butyl-8-[(2-fluorophenyl)methyl]-6-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one (PubChem CID 10929574) has the molecular formula C33H35FN4O2 and a molecular weight of 538.67 g/mol. Its IUPAC name is 3-[(benzylamino)methyl]-2-tert-butyl-8-[(2-fluorophenyl)methyl]-6-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[(benzylamino)methyl]-2-tert-butyl-8-[(2-fluorophenyl)methyl]-6-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one
PubChem CID10929574
Molecular FormulaC33H35FN4O2
Molecular Weight538.67 g/mol
Exact Mass538.27
IUPAC Name3-[(benzylamino)methyl]-2-tert-butyl-8-[(2-fluorophenyl)methyl]-6-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one
SMILESCOc1cccc(-c2c(C)n(Cc3ccccc3F)c3nc(C(C)(C)C)c(CNCc4ccccc4)n3c2=O)c1
InChIInChI=1S/C33H35FN4O2/c1-22-29(24-15-11-16-26(18-24)40-5)31(39)38-28(20-35-19-23-12-7-6-8-13-23)30(33(2,3)4)36-32(38)37(22)21-25-14-9-10-17-27(25)34/h6-18,35H,19-21H2,1-5H3
InChIKeySBIRIYYEUHHGEN-UHFFFAOYSA-N
XLogP6.25
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(benzylamino)methyl]-2-tert-butyl-8-[(2-fluorophenyl)methyl]-6-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(benzylamino)methyl]-2-tert-butyl-8-[(2-fluorophenyl)methyl]-6-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one?
The IUPAC name of 3-[(benzylamino)methyl]-2-tert-butyl-8-[(2-fluorophenyl)methyl]-6-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one (CID 10929574) is 3-[(benzylamino)methyl]-2-tert-butyl-8-[(2-fluorophenyl)methyl]-6-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-[(benzylamino)methyl]-2-tert-butyl-8-[(2-fluorophenyl)methyl]-6-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one?
The canonical SMILES for 3-[(benzylamino)methyl]-2-tert-butyl-8-[(2-fluorophenyl)methyl]-6-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one is COc1cccc(-c2c(C)n(Cc3ccccc3F)c3nc(C(C)(C)C)c(CNCc4ccccc4)n3c2=O)c1.
What is the InChIKey of 3-[(benzylamino)methyl]-2-tert-butyl-8-[(2-fluorophenyl)methyl]-6-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one?
The InChIKey is SBIRIYYEUHHGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O2/c1-22-29(24-15-11-16-26(18-24)40-5)31(39)38-28(20-35-19-23-12-7-6-8-13-23)30(33(2,3)4)36-32(38)37(22)21-25-14-9-10-17-27(25)34/h6-18,35H,19-21H2,1-5H3.
What are the key properties of 3-[(benzylamino)methyl]-2-tert-butyl-8-[(2-fluorophenyl)methyl]-6-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one?
3-[(benzylamino)methyl]-2-tert-butyl-8-[(2-fluorophenyl)methyl]-6-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one has a molecular weight of 538.67 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(benzylamino)methyl]-2-tert-butyl-8-[(2-fluorophenyl)methyl]-6-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one is sourced from PubChem (CID 10929574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).