2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C22H27N3O — CID 8709404

IUPAC2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CN(C)Cc3ccc(C(C)(C)C)cc3)cc(=O)n12
InChIInChI=1S/C22H27N3O/c1-16-7-6-8-20-23-19(13-21(26)25(16)20)15-24(5)14-17-9-11-18(12-10-17)22(2,3)4/h6-13H,14-15H2,1-5H3
InChIKeyIAQGWZVAGIJYOV-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.93
Rot. Bonds4

About 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 8709404) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID8709404
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CN(C)Cc3ccc(C(C)(C)C)cc3)cc(=O)n12
InChIInChI=1S/C22H27N3O/c1-16-7-6-8-20-23-19(13-21(26)25(16)20)15-24(5)14-17-9-11-18(12-10-17)22(2,3)4/h6-13H,14-15H2,1-5H3
InChIKeyIAQGWZVAGIJYOV-UHFFFAOYSA-N
XLogP3.93
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 8709404) is 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(CN(C)Cc3ccc(C(C)(C)C)cc3)cc(=O)n12.
What is the InChIKey of 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is IAQGWZVAGIJYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-16-7-6-8-20-23-19(13-21(26)25(16)20)15-24(5)14-17-9-11-18(12-10-17)22(2,3)4/h6-13H,14-15H2,1-5H3.
What are the key properties of 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 349.48 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 8709404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).