2-(tert-butylamino)-5-methyl-3-phenylpyrimido[5,4-c]quinolin-4-one

C22H22N4O — CID 56969491

IUPAC2-(tert-butylamino)-5-methyl-3-phenylpyrimido[5,4-c]quinolin-4-one
SMILESCc1nc2ccccc2c2nc(NC(C)(C)C)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C22H22N4O/c1-14-18-19(16-12-8-9-13-17(16)23-14)24-21(25-22(2,3)4)26(20(18)27)15-10-6-5-7-11-15/h5-13H,1-4H3,(H,24,25)
InChIKeyRXYSJBILGPAZTD-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.45
Rot. Bonds2

About 2-(tert-butylamino)-5-methyl-3-phenylpyrimido[5,4-c]quinolin-4-one

2-(tert-butylamino)-5-methyl-3-phenylpyrimido[5,4-c]quinolin-4-one (PubChem CID 56969491) has the molecular formula C22H22N4O and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-(tert-butylamino)-5-methyl-3-phenylpyrimido[5,4-c]quinolin-4-one.

Molecular Properties

Compound Name2-(tert-butylamino)-5-methyl-3-phenylpyrimido[5,4-c]quinolin-4-one
PubChem CID56969491
Molecular FormulaC22H22N4O
Molecular Weight358.44 g/mol
Exact Mass358.18
IUPAC Name2-(tert-butylamino)-5-methyl-3-phenylpyrimido[5,4-c]quinolin-4-one
SMILESCc1nc2ccccc2c2nc(NC(C)(C)C)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C22H22N4O/c1-14-18-19(16-12-8-9-13-17(16)23-14)24-21(25-22(2,3)4)26(20(18)27)15-10-6-5-7-11-15/h5-13H,1-4H3,(H,24,25)
InChIKeyRXYSJBILGPAZTD-UHFFFAOYSA-N
XLogP4.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-5-methyl-3-phenylpyrimido[5,4-c]quinolin-4-one?
The IUPAC name of 2-(tert-butylamino)-5-methyl-3-phenylpyrimido[5,4-c]quinolin-4-one (CID 56969491) is 2-(tert-butylamino)-5-methyl-3-phenylpyrimido[5,4-c]quinolin-4-one.
What is the SMILES notation for 2-(tert-butylamino)-5-methyl-3-phenylpyrimido[5,4-c]quinolin-4-one?
The canonical SMILES for 2-(tert-butylamino)-5-methyl-3-phenylpyrimido[5,4-c]quinolin-4-one is Cc1nc2ccccc2c2nc(NC(C)(C)C)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 2-(tert-butylamino)-5-methyl-3-phenylpyrimido[5,4-c]quinolin-4-one?
The InChIKey is RXYSJBILGPAZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-14-18-19(16-12-8-9-13-17(16)23-14)24-21(25-22(2,3)4)26(20(18)27)15-10-6-5-7-11-15/h5-13H,1-4H3,(H,24,25).
What are the key properties of 2-(tert-butylamino)-5-methyl-3-phenylpyrimido[5,4-c]quinolin-4-one?
2-(tert-butylamino)-5-methyl-3-phenylpyrimido[5,4-c]quinolin-4-one has a molecular weight of 358.44 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-5-methyl-3-phenylpyrimido[5,4-c]quinolin-4-one is sourced from PubChem (CID 56969491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).