6-hydroxy-5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione

C15H11N5O8 — CID 32953032

IUPAC6-hydroxy-5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)[nH]c(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C15H11N5O8/c21-10-8(11(22)17-14(25)16-10)7(5-1-3-6(4-2-5)20(27)28)9-12(23)18-15(26)19-13(9)24/h1-4,7H,(H3,16,17,21,22,25)(H3,18,19,23,24,26)
InChIKeyKGEVNUIMBITQRS-UHFFFAOYSA-N
MW389.28 g/mol
LogP-1.06
Rot. Bonds4

About 6-hydroxy-5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione

6-hydroxy-5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 32953032) has the molecular formula C15H11N5O8 and a molecular weight of 389.28 g/mol. Its IUPAC name is 6-hydroxy-5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID32953032
Molecular FormulaC15H11N5O8
Molecular Weight389.28 g/mol
Exact Mass389.06
IUPAC Name6-hydroxy-5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)[nH]c(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C15H11N5O8/c21-10-8(11(22)17-14(25)16-10)7(5-1-3-6(4-2-5)20(27)28)9-12(23)18-15(26)19-13(9)24/h1-4,7H,(H3,16,17,21,22,25)(H3,18,19,23,24,26)
InChIKeyKGEVNUIMBITQRS-UHFFFAOYSA-N
XLogP-1.06
TPSA215.04 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.28
LogP ≤ 5-1.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-nitro-1H-quinazoline-2,4-dione
CID 3398113
bis(4-nitrophenyl)methanol
CID 12768612
5-nitro-6-(4-nitrophenyl)-1H-pyrimidine-2,4-dione
CID 3616896
5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
CID 70531085
4-nitrophenol
CID 88714583
1-(difluoromethyl)-4-nitrobenzene
CID 640443
1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene
CID 11662781
2-ethyl-5-[(5-ethyl-1H-pyrrol-2-yl)-(4-nitrophenyl)methyl]-1H-pyrrole
CID 90682260
9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone
CID 44623462
[nitrooxy-(4-nitrophenyl)methyl] nitrate
CID 15731305
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
5-benzhydryl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 2836478

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione (CID 32953032) is 6-hydroxy-5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione is O=c1[nH]c(O)c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)[nH]c(=O)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 6-hydroxy-5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is KGEVNUIMBITQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O8/c21-10-8(11(22)17-14(25)16-10)7(5-1-3-6(4-2-5)20(27)28)9-12(23)18-15(26)19-13(9)24/h1-4,7H,(H3,16,17,21,22,25)(H3,18,19,23,24,26).
What are the key properties of 6-hydroxy-5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione?
6-hydroxy-5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 389.28 g/mol, XLogP of -1.06, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 32953032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).