N-[4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-(dimethylamino)benzamide

C21H24N4O4 — CID 20905488

IUPACN-[4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-(dimethylamino)benzamide
SMILESCOc1ccc(OC)c(C2CC(=O)NC(NC(=O)c3cccc(N(C)C)c3)=N2)c1
InChIInChI=1S/C21H24N4O4/c1-25(2)14-7-5-6-13(10-14)20(27)24-21-22-17(12-19(26)23-21)16-11-15(28-3)8-9-18(16)29-4/h5-11,17H,12H2,1-4H3,(H2,22,23,24,26,27)
InChIKeySERZEKSNCJHAFO-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.12
Rot. Bonds5

About N-[4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-(dimethylamino)benzamide

N-[4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-(dimethylamino)benzamide (PubChem CID 20905488) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-(dimethylamino)benzamide
PubChem CID20905488
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-[4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-(dimethylamino)benzamide
SMILESCOc1ccc(OC)c(C2CC(=O)NC(NC(=O)c3cccc(N(C)C)c3)=N2)c1
InChIInChI=1S/C21H24N4O4/c1-25(2)14-7-5-6-13(10-14)20(27)24-21-22-17(12-19(26)23-21)16-11-15(28-3)8-9-18(16)29-4/h5-11,17H,12H2,1-4H3,(H2,22,23,24,26,27)
InChIKeySERZEKSNCJHAFO-UHFFFAOYSA-N
XLogP2.12
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_hydropyridone(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-(dimethylamino)benzamide?
The IUPAC name of N-[4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-(dimethylamino)benzamide (CID 20905488) is N-[4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-(dimethylamino)benzamide.
What is the SMILES notation for N-[4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-(dimethylamino)benzamide?
The canonical SMILES for N-[4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-(dimethylamino)benzamide is COc1ccc(OC)c(C2CC(=O)NC(NC(=O)c3cccc(N(C)C)c3)=N2)c1.
What is the InChIKey of N-[4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-(dimethylamino)benzamide?
The InChIKey is SERZEKSNCJHAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-25(2)14-7-5-6-13(10-14)20(27)24-21-22-17(12-19(26)23-21)16-11-15(28-3)8-9-18(16)29-4/h5-11,17H,12H2,1-4H3,(H2,22,23,24,26,27).
What are the key properties of N-[4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-(dimethylamino)benzamide?
N-[4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-(dimethylamino)benzamide has a molecular weight of 396.45 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-(dimethylamino)benzamide is sourced from PubChem (CID 20905488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).