6-amino-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(2-nitrophenyl)methyl]-5H-pyrimidine-2,4-dione

C17H16N4O8 — CID 10835045

IUPAC6-amino-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(2-nitrophenyl)methyl]-5H-pyrimidine-2,4-dione
SMILESCC1(C)OC(=O)C(C(c2ccccc2[N+](=O)[O-])C2C(=O)NC(=O)N=C2N)C(=O)O1
InChIInChI=1S/C17H16N4O8/c1-17(2)28-14(23)11(15(24)29-17)9(7-5-3-4-6-8(7)21(26)27)10-12(18)19-16(25)20-13(10)22/h3-6,9-11H,1-2H3,(H3,18,19,20,22,25)
InChIKeyIBVJYXDRDOJJQH-UHFFFAOYSA-N
MW404.34 g/mol
LogP0.35
Rot. Bonds4

About 6-amino-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(2-nitrophenyl)methyl]-5H-pyrimidine-2,4-dione

6-amino-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(2-nitrophenyl)methyl]-5H-pyrimidine-2,4-dione (PubChem CID 10835045) has the molecular formula C17H16N4O8 and a molecular weight of 404.34 g/mol. Its IUPAC name is 6-amino-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(2-nitrophenyl)methyl]-5H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(2-nitrophenyl)methyl]-5H-pyrimidine-2,4-dione
PubChem CID10835045
Molecular FormulaC17H16N4O8
Molecular Weight404.34 g/mol
Exact Mass404.10
IUPAC Name6-amino-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(2-nitrophenyl)methyl]-5H-pyrimidine-2,4-dione
SMILESCC1(C)OC(=O)C(C(c2ccccc2[N+](=O)[O-])C2C(=O)NC(=O)N=C2N)C(=O)O1
InChIInChI=1S/C17H16N4O8/c1-17(2)28-14(23)11(15(24)29-17)9(7-5-3-4-6-8(7)21(26)27)10-12(18)19-16(25)20-13(10)22/h3-6,9-11H,1-2H3,(H3,18,19,20,22,25)
InChIKeyIBVJYXDRDOJJQH-UHFFFAOYSA-N
XLogP0.35
TPSA180.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(2-nitrophenyl)methyl]-5H-pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(2-nitrophenyl)methyl]-5H-pyrimidine-2,4-dione (CID 10835045) is 6-amino-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(2-nitrophenyl)methyl]-5H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(2-nitrophenyl)methyl]-5H-pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(2-nitrophenyl)methyl]-5H-pyrimidine-2,4-dione is CC1(C)OC(=O)C(C(c2ccccc2[N+](=O)[O-])C2C(=O)NC(=O)N=C2N)C(=O)O1.
What is the InChIKey of 6-amino-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(2-nitrophenyl)methyl]-5H-pyrimidine-2,4-dione?
The InChIKey is IBVJYXDRDOJJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O8/c1-17(2)28-14(23)11(15(24)29-17)9(7-5-3-4-6-8(7)21(26)27)10-12(18)19-16(25)20-13(10)22/h3-6,9-11H,1-2H3,(H3,18,19,20,22,25).
What are the key properties of 6-amino-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(2-nitrophenyl)methyl]-5H-pyrimidine-2,4-dione?
6-amino-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(2-nitrophenyl)methyl]-5H-pyrimidine-2,4-dione has a molecular weight of 404.34 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(2-nitrophenyl)methyl]-5H-pyrimidine-2,4-dione is sourced from PubChem (CID 10835045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).