N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-quinolin-5-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide

C22H20N6O2 — CID 142979674

IUPACN-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-quinolin-5-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILES[H]/N=C/c1cc(NC(=O)C2=C(C)NC(=O)NC2c2cccc3ncccc23)ccc1N
InChIInChI=1S/C22H20N6O2/c1-12-19(21(29)27-14-7-8-17(24)13(10-14)11-23)20(28-22(30)26-12)16-4-2-6-18-15(16)5-3-9-25-18/h2-11,20,23H,24H2,1H3,(H,27,29)(H2,26,28,30)/b23-11+
InChIKeyANLIXYZCFIIRSN-FOKLQQMPSA-N
MW400.44 g/mol
LogP3.08
Rot. Bonds4

About N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-quinolin-5-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-quinolin-5-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 142979674) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-quinolin-5-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-quinolin-5-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID142979674
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC NameN-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-quinolin-5-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILES[H]/N=C/c1cc(NC(=O)C2=C(C)NC(=O)NC2c2cccc3ncccc23)ccc1N
InChIInChI=1S/C22H20N6O2/c1-12-19(21(29)27-14-7-8-17(24)13(10-14)11-23)20(28-22(30)26-12)16-4-2-6-18-15(16)5-3-9-25-18/h2-11,20,23H,24H2,1H3,(H,27,29)(H2,26,28,30)/b23-11+
InChIKeyANLIXYZCFIIRSN-FOKLQQMPSA-N
XLogP3.08
TPSA132.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-quinolin-5-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-quinolin-5-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 142979674) is N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-quinolin-5-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-quinolin-5-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-quinolin-5-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is [H]/N=C/c1cc(NC(=O)C2=C(C)NC(=O)NC2c2cccc3ncccc23)ccc1N.
What is the InChIKey of N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-quinolin-5-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is ANLIXYZCFIIRSN-FOKLQQMPSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-12-19(21(29)27-14-7-8-17(24)13(10-14)11-23)20(28-22(30)26-12)16-4-2-6-18-15(16)5-3-9-25-18/h2-11,20,23H,24H2,1H3,(H,27,29)(H2,26,28,30)/b23-11+.
What are the key properties of N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-quinolin-5-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-quinolin-5-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-quinolin-5-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 142979674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).