2-[4-(2-methoxyethoxy)-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-methylpyrimidine-5-carboxylic acid

C22H23N3O6 — CID 118947597

IUPAC2-[4-(2-methoxyethoxy)-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCOCCOc1cc(OCc2ccc(OC)cc2)ncc1-c1ncc(C(=O)O)c(C)n1
InChIInChI=1S/C22H23N3O6/c1-14-17(22(26)27)11-24-21(25-14)18-12-23-20(10-19(18)30-9-8-28-2)31-13-15-4-6-16(29-3)7-5-15/h4-7,10-12H,8-9,13H2,1-3H3,(H,26,27)
InChIKeyKBAHVNVNUGIRPU-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.16
Rot. Bonds10

About 2-[4-(2-methoxyethoxy)-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-methylpyrimidine-5-carboxylic acid

2-[4-(2-methoxyethoxy)-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 118947597) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[4-(2-methoxyethoxy)-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-methoxyethoxy)-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-methylpyrimidine-5-carboxylic acid
PubChem CID118947597
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name2-[4-(2-methoxyethoxy)-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCOCCOc1cc(OCc2ccc(OC)cc2)ncc1-c1ncc(C(=O)O)c(C)n1
InChIInChI=1S/C22H23N3O6/c1-14-17(22(26)27)11-24-21(25-14)18-12-23-20(10-19(18)30-9-8-28-2)31-13-15-4-6-16(29-3)7-5-15/h4-7,10-12H,8-9,13H2,1-3H3,(H,26,27)
InChIKeyKBAHVNVNUGIRPU-UHFFFAOYSA-N
XLogP3.16
TPSA112.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethoxy)-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-(2-methoxyethoxy)-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-methylpyrimidine-5-carboxylic acid (CID 118947597) is 2-[4-(2-methoxyethoxy)-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-(2-methoxyethoxy)-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-(2-methoxyethoxy)-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-methylpyrimidine-5-carboxylic acid is COCCOc1cc(OCc2ccc(OC)cc2)ncc1-c1ncc(C(=O)O)c(C)n1.
What is the InChIKey of 2-[4-(2-methoxyethoxy)-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is KBAHVNVNUGIRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-14-17(22(26)27)11-24-21(25-14)18-12-23-20(10-19(18)30-9-8-28-2)31-13-15-4-6-16(29-3)7-5-15/h4-7,10-12H,8-9,13H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-(2-methoxyethoxy)-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-methylpyrimidine-5-carboxylic acid?
2-[4-(2-methoxyethoxy)-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 425.44 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethoxy)-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 118947597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).