5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]methyl]benzoic acid

C24H22N2O3 — CID 58415862

IUPAC5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]methyl]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Cc1cnc(-c2cccc(OC3CC3)c2)nc1
InChIInChI=1S/C24H22N2O3/c27-24(28)22-12-17(16-4-5-16)6-7-18(22)10-15-13-25-23(26-14-15)19-2-1-3-21(11-19)29-20-8-9-20/h1-3,6-7,11-14,16,20H,4-5,8-10H2,(H,27,28)
InChIKeyHTQBKVSRNLFRDV-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.85
Rot. Bonds7

About 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]methyl]benzoic acid

5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]methyl]benzoic acid (PubChem CID 58415862) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]methyl]benzoic acid
PubChem CID58415862
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]methyl]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Cc1cnc(-c2cccc(OC3CC3)c2)nc1
InChIInChI=1S/C24H22N2O3/c27-24(28)22-12-17(16-4-5-16)6-7-18(22)10-15-13-25-23(26-14-15)19-2-1-3-21(11-19)29-20-8-9-20/h1-3,6-7,11-14,16,20H,4-5,8-10H2,(H,27,28)
InChIKeyHTQBKVSRNLFRDV-UHFFFAOYSA-N
XLogP4.85
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]methyl]benzoic acid?
The IUPAC name of 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]methyl]benzoic acid (CID 58415862) is 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]methyl]benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]methyl]benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]methyl]benzoic acid is O=C(O)c1cc(C2CC2)ccc1Cc1cnc(-c2cccc(OC3CC3)c2)nc1.
What is the InChIKey of 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]methyl]benzoic acid?
The InChIKey is HTQBKVSRNLFRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c27-24(28)22-12-17(16-4-5-16)6-7-18(22)10-15-13-25-23(26-14-15)19-2-1-3-21(11-19)29-20-8-9-20/h1-3,6-7,11-14,16,20H,4-5,8-10H2,(H,27,28).
What are the key properties of 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]methyl]benzoic acid?
5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]methyl]benzoic acid has a molecular weight of 386.45 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]methyl]benzoic acid is sourced from PubChem (CID 58415862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).