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

C25H23N3O3 — CID 144632681

IUPAC4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;quinoline
SMILESCc1ncc(-c2ccc(C(=O)O)cc2)c(OCC2CC2)n1.c1ccc2ncccc2c1
InChIInChI=1S/C16H16N2O3.C9H7N/c1-10-17-8-14(15(18-10)21-9-11-2-3-11)12-4-6-13(7-5-12)16(19)20;1-2-6-9-8(4-1)5-3-7-10-9/h4-8,11H,2-3,9H2,1H3,(H,19,20);1-7H
InChIKeyVNAAEAKWJSAITD-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.17
Rot. Bonds5

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

4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;quinoline (PubChem CID 144632681) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;quinoline.

Molecular Properties

Compound Name4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;quinoline
PubChem CID144632681
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;quinoline
SMILESCc1ncc(-c2ccc(C(=O)O)cc2)c(OCC2CC2)n1.c1ccc2ncccc2c1
InChIInChI=1S/C16H16N2O3.C9H7N/c1-10-17-8-14(15(18-10)21-9-11-2-3-11)12-4-6-13(7-5-12)16(19)20;1-2-6-9-8(4-1)5-3-7-10-9/h4-8,11H,2-3,9H2,1H3,(H,19,20);1-7H
InChIKeyVNAAEAKWJSAITD-UHFFFAOYSA-N
XLogP5.17
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;3-methoxypyridine
CID 144632553
4-(cyclopropylmethoxy)-2-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidine
CID 144632491
acetic acid;quinoline
CID 67159702
4-quinolin-7-ylbenzoic acid
CID 81224662
carbonic acid;quinoline
CID 23206844
ethane;quinoline-6-carboxylic acid
CID 91364452
2-[2-[(2-methyl-5-pyrimidin-5-ylpyrimidin-4-yl)oxymethyl]cyclopropyl]quinoline
CID 123547376
4-[[4-(methoxymethyl)cyclohexyl]methoxy]benzoic acid
CID 71350280
4-methyl-3-quinolin-7-ylbenzoic acid
CID 81475808
2-[5-[2-methyl-4-[[2-(3-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]-2-pyridinyl]propan-2-ol
CID 123944899
3-[(4-aminocyclohexyl)methoxy]-6-phenyl-5-quinolin-6-ylpyrazin-2-amine
CID 154604645
1-phenylpropan-1-one;quinoline
CID 174570718

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;quinoline?
The IUPAC name of 4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;quinoline (CID 144632681) is 4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;quinoline.
What is the SMILES notation for 4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;quinoline?
The canonical SMILES for 4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;quinoline is Cc1ncc(-c2ccc(C(=O)O)cc2)c(OCC2CC2)n1.c1ccc2ncccc2c1.
What is the InChIKey of 4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;quinoline?
The InChIKey is VNAAEAKWJSAITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3.C9H7N/c1-10-17-8-14(15(18-10)21-9-11-2-3-11)12-4-6-13(7-5-12)16(19)20;1-2-6-9-8(4-1)5-3-7-10-9/h4-8,11H,2-3,9H2,1H3,(H,19,20);1-7H.
What are the key properties of 4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;quinoline?
4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;quinoline has a molecular weight of 413.48 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropylmethoxy)-2-methylpyrimidin-5-yl]benzoic acid;quinoline is sourced from PubChem (CID 144632681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).