azanium 5-(7-chloro-2,4-dioxo-3-propan-2-yl-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxo-3-propan-2-ylpyrimidin-4-olate

C21H24ClN5O6 — CID 16682705

IUPACazanium 5-(7-chloro-2,4-dioxo-3-propan-2-yl-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxo-3-propan-2-ylpyrimidin-4-olate
SMILESCC(C)n1c([O-])c(C2c3cc(Cl)ccc3Oc3[nH]c(=O)n(C(C)C)c(=O)c32)c(=O)[nH]c1=O.[NH4+]
InChIInChI=1S/C21H21ClN4O6.H3N/c1-8(2)25-18(28)14(16(27)23-20(25)30)13-11-7-10(22)5-6-12(11)32-17-15(13)19(29)26(9(3)4)21(31)24-17;/h5-9,13,28H,1-4H3,(H,24,31)(H,23,27,30);1H3
InChIKeyXQOWNJDGAZQTAD-UHFFFAOYSA-N
MW477.91 g/mol
LogP1.94
Rot. Bonds3

About azanium 5-(7-chloro-2,4-dioxo-3-propan-2-yl-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxo-3-propan-2-ylpyrimidin-4-olate

azanium 5-(7-chloro-2,4-dioxo-3-propan-2-yl-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxo-3-propan-2-ylpyrimidin-4-olate (PubChem CID 16682705) has the molecular formula C21H24ClN5O6 and a molecular weight of 477.91 g/mol. Its IUPAC name is azanium 5-(7-chloro-2,4-dioxo-3-propan-2-yl-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxo-3-propan-2-ylpyrimidin-4-olate.

Molecular Properties

Compound Nameazanium 5-(7-chloro-2,4-dioxo-3-propan-2-yl-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxo-3-propan-2-ylpyrimidin-4-olate
PubChem CID16682705
Molecular FormulaC21H24ClN5O6
Molecular Weight477.91 g/mol
Exact Mass477.14
IUPAC Nameazanium 5-(7-chloro-2,4-dioxo-3-propan-2-yl-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxo-3-propan-2-ylpyrimidin-4-olate
SMILESCC(C)n1c([O-])c(C2c3cc(Cl)ccc3Oc3[nH]c(=O)n(C(C)C)c(=O)c32)c(=O)[nH]c1=O.[NH4+]
InChIInChI=1S/C21H21ClN4O6.H3N/c1-8(2)25-18(28)14(16(27)23-20(25)30)13-11-7-10(22)5-6-12(11)32-17-15(13)19(29)26(9(3)4)21(31)24-17;/h5-9,13,28H,1-4H3,(H,24,31)(H,23,27,30);1H3
InChIKeyXQOWNJDGAZQTAD-UHFFFAOYSA-N
XLogP1.94
TPSA178.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.91
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze azanium 5-(7-chloro-2,4-dioxo-3-propan-2-yl-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxo-3-propan-2-ylpyrimidin-4-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of azanium 5-(7-chloro-2,4-dioxo-3-propan-2-yl-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxo-3-propan-2-ylpyrimidin-4-olate?
The IUPAC name of azanium 5-(7-chloro-2,4-dioxo-3-propan-2-yl-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxo-3-propan-2-ylpyrimidin-4-olate (CID 16682705) is azanium 5-(7-chloro-2,4-dioxo-3-propan-2-yl-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxo-3-propan-2-ylpyrimidin-4-olate.
What is the SMILES notation for azanium 5-(7-chloro-2,4-dioxo-3-propan-2-yl-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxo-3-propan-2-ylpyrimidin-4-olate?
The canonical SMILES for azanium 5-(7-chloro-2,4-dioxo-3-propan-2-yl-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxo-3-propan-2-ylpyrimidin-4-olate is CC(C)n1c([O-])c(C2c3cc(Cl)ccc3Oc3[nH]c(=O)n(C(C)C)c(=O)c32)c(=O)[nH]c1=O.[NH4+].
What is the InChIKey of azanium 5-(7-chloro-2,4-dioxo-3-propan-2-yl-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxo-3-propan-2-ylpyrimidin-4-olate?
The InChIKey is XQOWNJDGAZQTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O6.H3N/c1-8(2)25-18(28)14(16(27)23-20(25)30)13-11-7-10(22)5-6-12(11)32-17-15(13)19(29)26(9(3)4)21(31)24-17;/h5-9,13,28H,1-4H3,(H,24,31)(H,23,27,30);1H3.
What are the key properties of azanium 5-(7-chloro-2,4-dioxo-3-propan-2-yl-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxo-3-propan-2-ylpyrimidin-4-olate?
azanium 5-(7-chloro-2,4-dioxo-3-propan-2-yl-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxo-3-propan-2-ylpyrimidin-4-olate has a molecular weight of 477.91 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 5-(7-chloro-2,4-dioxo-3-propan-2-yl-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxo-3-propan-2-ylpyrimidin-4-olate is sourced from PubChem (CID 16682705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).