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

C20H19N2O4- — CID 1399396

IUPAC1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate
SMILESCn1c([O-])c(Cc2ccc(OCc3ccccc3)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C20H20N2O4/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/p-1
InChIKeyIEHCDIOCMFVENT-UHFFFAOYSA-M
MW351.38 g/mol
LogP1.33
Rot. Bonds5

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

1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate (PubChem CID 1399396) has the molecular formula C20H19N2O4- and a molecular weight of 351.38 g/mol. Its IUPAC name is 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate.

Molecular Properties

Compound Name1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate
PubChem CID1399396
Molecular FormulaC20H19N2O4-
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate
SMILESCn1c([O-])c(Cc2ccc(OCc3ccccc3)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C20H20N2O4/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/p-1
InChIKeyIEHCDIOCMFVENT-UHFFFAOYSA-M
XLogP1.33
TPSA76.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate?
The IUPAC name of 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate (CID 1399396) is 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate.
What is the SMILES notation for 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate?
The canonical SMILES for 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.
What is the InChIKey of 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate?
The InChIKey is IEHCDIOCMFVENT-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20N2O4/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/p-1.
What are the key properties of 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate?
1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate has a molecular weight of 351.38 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,6-dioxo-5-[(4-phenylmethoxyphenyl)methyl]pyrimidin-4-olate is sourced from PubChem (CID 1399396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).