5-(8,9-dihydroxy-1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C19H18N4O8 — CID 3525726

IUPAC5-(8,9-dihydroxy-1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C2c3ccc(O)c(O)c3Oc3c2c(=O)n(C)c(=O)n3C)C(=O)N(C)C1=O
InChIInChI=1S/C19H18N4O8/c1-20-14(26)10(15(27)21(2)18(20)29)9-7-5-6-8(24)12(25)13(7)31-17-11(9)16(28)22(3)19(30)23(17)4/h5-6,9-10,24-25H,1-4H3
InChIKeyNBCASSDIRCLJDP-UHFFFAOYSA-N
MW430.37 g/mol
LogP-0.60
Rot. Bonds1

About 5-(8,9-dihydroxy-1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-(8,9-dihydroxy-1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 3525726) has the molecular formula C19H18N4O8 and a molecular weight of 430.37 g/mol. Its IUPAC name is 5-(8,9-dihydroxy-1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(8,9-dihydroxy-1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID3525726
Molecular FormulaC19H18N4O8
Molecular Weight430.37 g/mol
Exact Mass430.11
IUPAC Name5-(8,9-dihydroxy-1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C2c3ccc(O)c(O)c3Oc3c2c(=O)n(C)c(=O)n3C)C(=O)N(C)C1=O
InChIInChI=1S/C19H18N4O8/c1-20-14(26)10(15(27)21(2)18(20)29)9-7-5-6-8(24)12(25)13(7)31-17-11(9)16(28)22(3)19(30)23(17)4/h5-6,9-10,24-25H,1-4H3
InChIKeyNBCASSDIRCLJDP-UHFFFAOYSA-N
XLogP-0.60
TPSA151.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(8,9-dihydroxy-1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(8,9-dihydroxy-1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 3525726) is 5-(8,9-dihydroxy-1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(8,9-dihydroxy-1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(8,9-dihydroxy-1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(C2c3ccc(O)c(O)c3Oc3c2c(=O)n(C)c(=O)n3C)C(=O)N(C)C1=O.
What is the InChIKey of 5-(8,9-dihydroxy-1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is NBCASSDIRCLJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O8/c1-20-14(26)10(15(27)21(2)18(20)29)9-7-5-6-8(24)12(25)13(7)31-17-11(9)16(28)22(3)19(30)23(17)4/h5-6,9-10,24-25H,1-4H3.
What are the key properties of 5-(8,9-dihydroxy-1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-(8,9-dihydroxy-1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 430.37 g/mol, XLogP of -0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8,9-dihydroxy-1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3525726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).