5-[(4-aminophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

C14H11N3O4 — CID 163837901

IUPAC5-[(4-aminophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESNc1ccc(Cc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)cc1
InChIInChI=1S/C14H11N3O4/c15-9-3-1-7(2-4-9)5-8-6-10(18)21-13-11(8)12(19)16-14(20)17-13/h1-4,6H,5,15H2,(H2,16,17,19,20)
InChIKeyOJKAZJCMTZGCJZ-UHFFFAOYSA-N
MW285.26 g/mol
LogP0.34
Rot. Bonds2

About 5-[(4-aminophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

5-[(4-aminophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 163837901) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 5-[(4-aminophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-[(4-aminophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
PubChem CID163837901
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name5-[(4-aminophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESNc1ccc(Cc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)cc1
InChIInChI=1S/C14H11N3O4/c15-9-3-1-7(2-4-9)5-8-6-10(18)21-13-11(8)12(19)16-14(20)17-13/h1-4,6H,5,15H2,(H2,16,17,19,20)
InChIKeyOJKAZJCMTZGCJZ-UHFFFAOYSA-N
XLogP0.34
TPSA121.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-fluorophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 70681781
5-(3-phenylpropyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 70683894
5-phenyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 70696472
6-Amino-5-(4-aminobenzyl)-2,4-pyrimidinediol
CID 389516
5-[(3-fluorophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304728
5-[(2-fluorophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304743
4-[(4-isocyanophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317105
5-[(4-isocyanophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304600
N-[4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide
CID 59304615
5-butyl-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304626
N-[4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)phenyl]acetamide
CID 59304650
5-(2-cyclobutylethyl)-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304785

Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-[(4-aminophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (CID 163837901) is 5-[(4-aminophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-[(4-aminophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-[(4-aminophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is Nc1ccc(Cc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)cc1.
What is the InChIKey of 5-[(4-aminophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is OJKAZJCMTZGCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c15-9-3-1-7(2-4-9)5-8-6-10(18)21-13-11(8)12(19)16-14(20)17-13/h1-4,6H,5,15H2,(H2,16,17,19,20).
What are the key properties of 5-[(4-aminophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
5-[(4-aminophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 285.26 g/mol, XLogP of 0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 163837901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).