4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;3-methoxypyridine

C22H23N3O4 — CID 144632553

IUPAC4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;3-methoxypyridine
SMILESCOc1cccnc1.Cc1ncc(-c2ccc(C(=O)O)cc2)c(OCC2CC2)n1
InChIInChI=1S/C16H16N2O3.C6H7NO/c1-10-17-8-14(15(18-10)21-9-11-2-3-11)12-4-6-13(7-5-12)16(19)20;1-8-6-3-2-4-7-5-6/h4-8,11H,2-3,9H2,1H3,(H,19,20);2-5H,1H3
InChIKeyTZYZDFBTPFTOLQ-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.03
Rot. Bonds6

About 4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;3-methoxypyridine

4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;3-methoxypyridine (PubChem CID 144632553) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;3-methoxypyridine.

Molecular Properties

Compound Name4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;3-methoxypyridine
PubChem CID144632553
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;3-methoxypyridine
SMILESCOc1cccnc1.Cc1ncc(-c2ccc(C(=O)O)cc2)c(OCC2CC2)n1
InChIInChI=1S/C16H16N2O3.C6H7NO/c1-10-17-8-14(15(18-10)21-9-11-2-3-11)12-4-6-13(7-5-12)16(19)20;1-8-6-3-2-4-7-5-6/h4-8,11H,2-3,9H2,1H3,(H,19,20);2-5H,1H3
InChIKeyTZYZDFBTPFTOLQ-UHFFFAOYSA-N
XLogP4.03
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;3-methoxypyridine?
The IUPAC name of 4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;3-methoxypyridine (CID 144632553) is 4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;3-methoxypyridine.
What is the SMILES notation for 4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;3-methoxypyridine?
The canonical SMILES for 4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;3-methoxypyridine is COc1cccnc1.Cc1ncc(-c2ccc(C(=O)O)cc2)c(OCC2CC2)n1.
What is the InChIKey of 4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;3-methoxypyridine?
The InChIKey is TZYZDFBTPFTOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3.C6H7NO/c1-10-17-8-14(15(18-10)21-9-11-2-3-11)12-4-6-13(7-5-12)16(19)20;1-8-6-3-2-4-7-5-6/h4-8,11H,2-3,9H2,1H3,(H,19,20);2-5H,1H3.
What are the key properties of 4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;3-methoxypyridine?
4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;3-methoxypyridine has a molecular weight of 393.44 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;3-methoxypyridine is sourced from PubChem (CID 144632553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).