1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione

C12H10N4O3 — CID 79964658

IUPAC1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione
SMILESNc1ccc2oc(Cn3ccc(=O)[nH]c3=O)nc2c1
InChIInChI=1S/C12H10N4O3/c13-7-1-2-9-8(5-7)14-11(19-9)6-16-4-3-10(17)15-12(16)18/h1-5H,6,13H2,(H,15,17,18)
InChIKeyFPWXQCGKSXMWQQ-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.31
Rot. Bonds2

About 1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione

1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione (PubChem CID 79964658) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione
PubChem CID79964658
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione
SMILESNc1ccc2oc(Cn3ccc(=O)[nH]c3=O)nc2c1
InChIInChI=1S/C12H10N4O3/c13-7-1-2-9-8(5-7)14-11(19-9)6-16-4-3-10(17)15-12(16)18/h1-5H,6,13H2,(H,15,17,18)
InChIKeyFPWXQCGKSXMWQQ-UHFFFAOYSA-N
XLogP0.31
TPSA106.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79960177
2-[(2-ethylimidazol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79964489
5-[(2,4-dioxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65293989
3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 79963974
3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one
CID 79972147
2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79964558
2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79973306
3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-1-methylimidazolidine-2,4-dione
CID 79964488
1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione
CID 43120905
2-(8-azaspiro[4.5]decan-8-ylmethyl)-1,3-benzoxazol-5-amine
CID 79959976
2-[(5-amino-1,3-benzoxazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 79960157
4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazine-2,6-dione
CID 79965003

Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione (CID 79964658) is 1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione is Nc1ccc2oc(Cn3ccc(=O)[nH]c3=O)nc2c1.
What is the InChIKey of 1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione?
The InChIKey is FPWXQCGKSXMWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c13-7-1-2-9-8(5-7)14-11(19-9)6-16-4-3-10(17)15-12(16)18/h1-5H,6,13H2,(H,15,17,18).
What are the key properties of 1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione?
1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione has a molecular weight of 258.24 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 79964658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).