7,8-dihydroxy-2-pyrimidin-5-ylchromen-4-one

C13H8N2O4 — CID 44624870

IUPAC7,8-dihydroxy-2-pyrimidin-5-ylchromen-4-one
SMILESO=c1cc(-c2cncnc2)oc2c(O)c(O)ccc12
InChIInChI=1S/C13H8N2O4/c16-9-2-1-8-10(17)3-11(19-13(8)12(9)18)7-4-14-6-15-5-7/h1-6,16,18H
InChIKeyPJPCMSUKANRNFQ-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.66
Rot. Bonds1

About 7,8-dihydroxy-2-pyrimidin-5-ylchromen-4-one

7,8-dihydroxy-2-pyrimidin-5-ylchromen-4-one (PubChem CID 44624870) has the molecular formula C13H8N2O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is 7,8-dihydroxy-2-pyrimidin-5-ylchromen-4-one.

Molecular Properties

Compound Name7,8-dihydroxy-2-pyrimidin-5-ylchromen-4-one
PubChem CID44624870
Molecular FormulaC13H8N2O4
Molecular Weight256.22 g/mol
Exact Mass256.05
IUPAC Name7,8-dihydroxy-2-pyrimidin-5-ylchromen-4-one
SMILESO=c1cc(-c2cncnc2)oc2c(O)c(O)ccc12
InChIInChI=1S/C13H8N2O4/c16-9-2-1-8-10(17)3-11(19-13(8)12(9)18)7-4-14-6-15-5-7/h1-6,16,18H
InChIKeyPJPCMSUKANRNFQ-UHFFFAOYSA-N
XLogP1.66
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-Hydroxy-2-phenyl-7-pyrimidin-5-ylchromen-4-one
CID 168272908
7,8-Dihydroxy-2-(3-pyridinyl)-4H-1-benzopyran-4-one
CID 44624869
(3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-7-methoxychromen-4-one
CID 127052872
1-[2-Hydroxy-4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 137638562
1-[2-Hydroxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone
CID 137648513
1-[2-Hydroxy-4-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]phenyl]ethanone
CID 137649344
Dimethoxypyrimidinylsalicylic acid
CID 67582885
2,4-Dihydroxy-3,5-dimethoxy-6-(4-methoxypyrimidin-2-yl)oxybenzoic acid
CID 91134436
4-(5-Fluoropyrimidin-2-yl)oxy-3-methoxybenzoic acid
CID 104606514
2-(5-Fluoropyrimidin-2-yl)oxy-4-methoxybenzoic acid
CID 104606519
2-(5-Fluoropyrimidin-2-yl)oxy-3-methoxybenzoic acid
CID 104606520
3-(5-Fluoropyrimidin-2-yl)oxy-4-methoxybenzoic acid
CID 113432163

Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-2-pyrimidin-5-ylchromen-4-one?
The IUPAC name of 7,8-dihydroxy-2-pyrimidin-5-ylchromen-4-one (CID 44624870) is 7,8-dihydroxy-2-pyrimidin-5-ylchromen-4-one.
What is the SMILES notation for 7,8-dihydroxy-2-pyrimidin-5-ylchromen-4-one?
The canonical SMILES for 7,8-dihydroxy-2-pyrimidin-5-ylchromen-4-one is O=c1cc(-c2cncnc2)oc2c(O)c(O)ccc12.
What is the InChIKey of 7,8-dihydroxy-2-pyrimidin-5-ylchromen-4-one?
The InChIKey is PJPCMSUKANRNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O4/c16-9-2-1-8-10(17)3-11(19-13(8)12(9)18)7-4-14-6-15-5-7/h1-6,16,18H.
What are the key properties of 7,8-dihydroxy-2-pyrimidin-5-ylchromen-4-one?
7,8-dihydroxy-2-pyrimidin-5-ylchromen-4-one has a molecular weight of 256.22 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-2-pyrimidin-5-ylchromen-4-one is sourced from PubChem (CID 44624870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).