3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid

C16H16N2O3 — CID 76908378

IUPAC3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1cc(C)n(Cc2cccc(C=CC(=O)O)c2)c(=O)n1
InChIInChI=1S/C16H16N2O3/c1-11-8-12(2)18(16(21)17-11)10-14-5-3-4-13(9-14)6-7-15(19)20/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyWFOFJWAYKNBXMR-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.01
Rot. Bonds4

About 3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid

3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 76908378) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID76908378
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1cc(C)n(Cc2cccc(C=CC(=O)O)c2)c(=O)n1
InChIInChI=1S/C16H16N2O3/c1-11-8-12(2)18(16(21)17-11)10-14-5-3-4-13(9-14)6-7-15(19)20/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyWFOFJWAYKNBXMR-UHFFFAOYSA-N
XLogP2.01
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 76908378) is 3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid is Cc1cc(C)n(Cc2cccc(C=CC(=O)O)c2)c(=O)n1.
What is the InChIKey of 3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is WFOFJWAYKNBXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11-8-12(2)18(16(21)17-11)10-14-5-3-4-13(9-14)6-7-15(19)20/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 284.31 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).