2-methoxy-3-[4-methoxy-6-(3-methylphenoxy)pyrimidin-5-yl]prop-2-enoic acid

C16H16N2O5 — CID 67669368

IUPAC2-methoxy-3-[4-methoxy-6-(3-methylphenoxy)pyrimidin-5-yl]prop-2-enoic acid
SMILESCOC(=Cc1c(OC)ncnc1Oc1cccc(C)c1)C(=O)O
InChIInChI=1S/C16H16N2O5/c1-10-5-4-6-11(7-10)23-15-12(8-13(21-2)16(19)20)14(22-3)17-9-18-15/h4-9H,1-3H3,(H,19,20)
InChIKeyZSWCGAJHOGBZTA-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.66
Rot. Bonds6

About 2-methoxy-3-[4-methoxy-6-(3-methylphenoxy)pyrimidin-5-yl]prop-2-enoic acid

2-methoxy-3-[4-methoxy-6-(3-methylphenoxy)pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 67669368) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-methoxy-3-[4-methoxy-6-(3-methylphenoxy)pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-methoxy-3-[4-methoxy-6-(3-methylphenoxy)pyrimidin-5-yl]prop-2-enoic acid
PubChem CID67669368
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name2-methoxy-3-[4-methoxy-6-(3-methylphenoxy)pyrimidin-5-yl]prop-2-enoic acid
SMILESCOC(=Cc1c(OC)ncnc1Oc1cccc(C)c1)C(=O)O
InChIInChI=1S/C16H16N2O5/c1-10-5-4-6-11(7-10)23-15-12(8-13(21-2)16(19)20)14(22-3)17-9-18-15/h4-9H,1-3H3,(H,19,20)
InChIKeyZSWCGAJHOGBZTA-UHFFFAOYSA-N
XLogP2.66
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate
CID 57002182
(Z)-3-methoxy-2-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]prop-2-enoic acid
CID 67667683
2-(3-methylphenoxy)quinoline-3-carboxylic acid
CID 28952515
4-chloro-6-(3-methylphenoxy)-5-nitropyrimidine
CID 62102169
2-[4-[3-(bromomethyl)phenoxy]-6-methoxypyrimidin-5-yl]-3-methoxyprop-2-enoic acid
CID 67742292
[6-(3-methylphenoxy)-5-propan-2-ylpyrimidin-4-yl]hydrazine
CID 80916000
4-chloro-6-(3-methylphenoxy)-5-propan-2-ylpyrimidine
CID 63736411
dimethyl 2-(3-methylphenoxy)propanedioate
CID 94687292
3-methyl-2-(3-methylphenoxy)imidazole-4-carboxylic acid
CID 117190482
1-[5-fluoro-2-(3-methylphenoxy)-3-pyridinyl]ethanone
CID 142274107
methyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate
CID 123957503
2-ethyl-4-(3-methylphenoxy)but-2-enoic acid
CID 77100463

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[4-methoxy-6-(3-methylphenoxy)pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of 2-methoxy-3-[4-methoxy-6-(3-methylphenoxy)pyrimidin-5-yl]prop-2-enoic acid (CID 67669368) is 2-methoxy-3-[4-methoxy-6-(3-methylphenoxy)pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for 2-methoxy-3-[4-methoxy-6-(3-methylphenoxy)pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for 2-methoxy-3-[4-methoxy-6-(3-methylphenoxy)pyrimidin-5-yl]prop-2-enoic acid is COC(=Cc1c(OC)ncnc1Oc1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-methoxy-3-[4-methoxy-6-(3-methylphenoxy)pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is ZSWCGAJHOGBZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-10-5-4-6-11(7-10)23-15-12(8-13(21-2)16(19)20)14(22-3)17-9-18-15/h4-9H,1-3H3,(H,19,20).
What are the key properties of 2-methoxy-3-[4-methoxy-6-(3-methylphenoxy)pyrimidin-5-yl]prop-2-enoic acid?
2-methoxy-3-[4-methoxy-6-(3-methylphenoxy)pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 316.31 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[4-methoxy-6-(3-methylphenoxy)pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 67669368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).