4-[2-(cyclopropylmethoxy)-5-methylphenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid

C18H19N3O3 — CID 142785490

IUPAC4-[2-(cyclopropylmethoxy)-5-methylphenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid
SMILESCc1ccc(OCC2CC2)c(-c2ncnc3c2CCN3C(=O)O)c1
InChIInChI=1S/C18H19N3O3/c1-11-2-5-15(24-9-12-3-4-12)14(8-11)16-13-6-7-21(18(22)23)17(13)20-10-19-16/h2,5,8,10,12H,3-4,6-7,9H2,1H3,(H,22,23)
InChIKeyCTZMZYBIIJEAPY-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.28
Rot. Bonds4

About 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid

4-[2-(cyclopropylmethoxy)-5-methylphenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 142785490) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-methylphenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid
PubChem CID142785490
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name4-[2-(cyclopropylmethoxy)-5-methylphenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid
SMILESCc1ccc(OCC2CC2)c(-c2ncnc3c2CCN3C(=O)O)c1
InChIInChI=1S/C18H19N3O3/c1-11-2-5-15(24-9-12-3-4-12)14(8-11)16-13-6-7-21(18(22)23)17(13)20-10-19-16/h2,5,8,10,12H,3-4,6-7,9H2,1H3,(H,22,23)
InChIKeyCTZMZYBIIJEAPY-UHFFFAOYSA-N
XLogP3.28
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid (CID 142785490) is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid is Cc1ccc(OCC2CC2)c(-c2ncnc3c2CCN3C(=O)O)c1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid?
The InChIKey is CTZMZYBIIJEAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-11-2-5-15(24-9-12-3-4-12)14(8-11)16-13-6-7-21(18(22)23)17(13)20-10-19-16/h2,5,8,10,12H,3-4,6-7,9H2,1H3,(H,22,23).
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid?
4-[2-(cyclopropylmethoxy)-5-methylphenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 325.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 142785490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).