(4-tert-butylphenyl)methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium

C22H28N3O+ — CID 8515999

IUPAC(4-tert-butylphenyl)methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
SMILESCc1ccc2nc(C[NH+](C)Cc3ccc(C(C)(C)C)cc3)cc(=O)n2c1
InChIInChI=1S/C22H27N3O/c1-16-6-11-20-23-19(12-21(26)25(20)13-16)15-24(5)14-17-7-9-18(10-8-17)22(2,3)4/h6-13H,14-15H2,1-5H3/p+1
InChIKeyDXOJNSATZSOXBJ-UHFFFAOYSA-O
MW350.49 g/mol
LogP2.52
Rot. Bonds4

About (4-tert-butylphenyl)methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium

(4-tert-butylphenyl)methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium (PubChem CID 8515999) has the molecular formula C22H28N3O+ and a molecular weight of 350.49 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
PubChem CID8515999
Molecular FormulaC22H28N3O+
Molecular Weight350.49 g/mol
Exact Mass350.22
IUPAC Name(4-tert-butylphenyl)methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
SMILESCc1ccc2nc(C[NH+](C)Cc3ccc(C(C)(C)C)cc3)cc(=O)n2c1
InChIInChI=1S/C22H27N3O/c1-16-6-11-20-23-19(12-21(26)25(20)13-16)15-24(5)14-17-7-9-18(10-8-17)22(2,3)4/h6-13H,14-15H2,1-5H3/p+1
InChIKeyDXOJNSATZSOXBJ-UHFFFAOYSA-O
XLogP2.52
TPSA38.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-tert-butylphenyl)methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(4-chlorophenyl)methyl]-methylazanium
CID 9040496
2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43249315
7-methyl-2-(pyrrolidin-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 115054645
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenyl)acetate
CID 7548236
2-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 79645513
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoate
CID 166333328
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-phenylacetate
CID 7542151
2-[(4-aminopiperidin-1-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43556457
2-[(2-bromo-4-methylanilino)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 51253064
7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 9300376
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(4-sulfamoylphenyl)methyl]azanium
CID 8933332
2-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 50787966

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium?
The IUPAC name of (4-tert-butylphenyl)methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium (CID 8515999) is (4-tert-butylphenyl)methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium.
What is the SMILES notation for (4-tert-butylphenyl)methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium?
The canonical SMILES for (4-tert-butylphenyl)methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium is Cc1ccc2nc(C[NH+](C)Cc3ccc(C(C)(C)C)cc3)cc(=O)n2c1.
What is the InChIKey of (4-tert-butylphenyl)methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium?
The InChIKey is DXOJNSATZSOXBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O/c1-16-6-11-20-23-19(12-21(26)25(20)13-16)15-24(5)14-17-7-9-18(10-8-17)22(2,3)4/h6-13H,14-15H2,1-5H3/p+1.
What are the key properties of (4-tert-butylphenyl)methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium?
(4-tert-butylphenyl)methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium has a molecular weight of 350.49 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium is sourced from PubChem (CID 8515999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).