N-[5-[(4-aminophenyl)methyl]-4-(dimethoxymethyl)-6-oxo-1H-pyrimidin-2-yl]acetamide

C16H20N4O4 — CID 135459399

IUPACN-[5-[(4-aminophenyl)methyl]-4-(dimethoxymethyl)-6-oxo-1H-pyrimidin-2-yl]acetamide
SMILESCOC(OC)c1nc(NC(C)=O)[nH]c(=O)c1Cc1ccc(N)cc1
InChIInChI=1S/C16H20N4O4/c1-9(21)18-16-19-13(15(23-2)24-3)12(14(22)20-16)8-10-4-6-11(17)7-5-10/h4-7,15H,8,17H2,1-3H3,(H2,18,19,20,21,22)
InChIKeyZHPDOSXNAHMHIF-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.19
Rot. Bonds6

About N-[5-[(4-aminophenyl)methyl]-4-(dimethoxymethyl)-6-oxo-1H-pyrimidin-2-yl]acetamide

N-[5-[(4-aminophenyl)methyl]-4-(dimethoxymethyl)-6-oxo-1H-pyrimidin-2-yl]acetamide (PubChem CID 135459399) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is N-[5-[(4-aminophenyl)methyl]-4-(dimethoxymethyl)-6-oxo-1H-pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(4-aminophenyl)methyl]-4-(dimethoxymethyl)-6-oxo-1H-pyrimidin-2-yl]acetamide
PubChem CID135459399
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC NameN-[5-[(4-aminophenyl)methyl]-4-(dimethoxymethyl)-6-oxo-1H-pyrimidin-2-yl]acetamide
SMILESCOC(OC)c1nc(NC(C)=O)[nH]c(=O)c1Cc1ccc(N)cc1
InChIInChI=1S/C16H20N4O4/c1-9(21)18-16-19-13(15(23-2)24-3)12(14(22)20-16)8-10-4-6-11(17)7-5-10/h4-7,15H,8,17H2,1-3H3,(H2,18,19,20,21,22)
InChIKeyZHPDOSXNAHMHIF-UHFFFAOYSA-N
XLogP1.19
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-aminophenyl)methyl]-4-(dimethoxymethyl)-6-oxo-1H-pyrimidin-2-yl]acetamide?
The IUPAC name of N-[5-[(4-aminophenyl)methyl]-4-(dimethoxymethyl)-6-oxo-1H-pyrimidin-2-yl]acetamide (CID 135459399) is N-[5-[(4-aminophenyl)methyl]-4-(dimethoxymethyl)-6-oxo-1H-pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[5-[(4-aminophenyl)methyl]-4-(dimethoxymethyl)-6-oxo-1H-pyrimidin-2-yl]acetamide?
The canonical SMILES for N-[5-[(4-aminophenyl)methyl]-4-(dimethoxymethyl)-6-oxo-1H-pyrimidin-2-yl]acetamide is COC(OC)c1nc(NC(C)=O)[nH]c(=O)c1Cc1ccc(N)cc1.
What is the InChIKey of N-[5-[(4-aminophenyl)methyl]-4-(dimethoxymethyl)-6-oxo-1H-pyrimidin-2-yl]acetamide?
The InChIKey is ZHPDOSXNAHMHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-9(21)18-16-19-13(15(23-2)24-3)12(14(22)20-16)8-10-4-6-11(17)7-5-10/h4-7,15H,8,17H2,1-3H3,(H2,18,19,20,21,22).
What are the key properties of N-[5-[(4-aminophenyl)methyl]-4-(dimethoxymethyl)-6-oxo-1H-pyrimidin-2-yl]acetamide?
N-[5-[(4-aminophenyl)methyl]-4-(dimethoxymethyl)-6-oxo-1H-pyrimidin-2-yl]acetamide has a molecular weight of 332.36 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-aminophenyl)methyl]-4-(dimethoxymethyl)-6-oxo-1H-pyrimidin-2-yl]acetamide is sourced from PubChem (CID 135459399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).