azanium 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate

C20H23N3O4 — CID 24747675

IUPACazanium 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate
SMILESCn1c([O-])c(Cc2ccc(OCc3ccccc3)cc2)c(=O)n(C)c1=O.[NH4+]
InChIInChI=1S/C20H20N2O4.H3N/c1-21-18(23)17(19(24)22(2)20(21)25)12-14-8-10-16(11-9-14)26-13-15-6-4-3-5-7-15;/h3-11,23H,12-13H2,1-2H3;1H3
InChIKeyISSHEBLAWQTNIR-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.70
Rot. Bonds5

About azanium 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate

azanium 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate (PubChem CID 24747675) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is azanium 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate.

Molecular Properties

Compound Nameazanium 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate
PubChem CID24747675
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Nameazanium 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate
SMILESCn1c([O-])c(Cc2ccc(OCc3ccccc3)cc2)c(=O)n(C)c1=O.[NH4+]
InChIInChI=1S/C20H20N2O4.H3N/c1-21-18(23)17(19(24)22(2)20(21)25)12-14-8-10-16(11-9-14)26-13-15-6-4-3-5-7-15;/h3-11,23H,12-13H2,1-2H3;1H3
InChIKeyISSHEBLAWQTNIR-UHFFFAOYSA-N
XLogP1.70
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of azanium 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate?
The IUPAC name of azanium 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate (CID 24747675) is azanium 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate.
What is the SMILES notation for azanium 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate?
The canonical SMILES for azanium 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate is Cn1c([O-])c(Cc2ccc(OCc3ccccc3)cc2)c(=O)n(C)c1=O.[NH4+].
What is the InChIKey of azanium 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate?
The InChIKey is ISSHEBLAWQTNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4.H3N/c1-21-18(23)17(19(24)22(2)20(21)25)12-14-8-10-16(11-9-14)26-13-15-6-4-3-5-7-15;/h3-11,23H,12-13H2,1-2H3;1H3.
What are the key properties of azanium 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate?
azanium 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate has a molecular weight of 369.42 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate is sourced from PubChem (CID 24747675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).