4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]benzoic acid

C25H21N3O3 — CID 74538681

IUPAC4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]benzoic acid
SMILESCc1ncc(-c2ccc(C(=O)O)cc2)c(OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1
InChIInChI=1S/C25H21N3O3/c1-15-26-13-21(16-6-8-18(9-7-16)25(29)30)24(27-15)31-14-19-12-20(19)23-11-10-17-4-2-3-5-22(17)28-23/h2-11,13,19-20H,12,14H2,1H3,(H,29,30)/t19-,20+/m1/s1
InChIKeyWVUZDNLIELSVPJ-UXHICEINSA-N
MW411.46 g/mol
LogP4.88
Rot. Bonds6

About 4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]benzoic acid

4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]benzoic acid (PubChem CID 74538681) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]benzoic acid
PubChem CID74538681
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]benzoic acid
SMILESCc1ncc(-c2ccc(C(=O)O)cc2)c(OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1
InChIInChI=1S/C25H21N3O3/c1-15-26-13-21(16-6-8-18(9-7-16)25(29)30)24(27-15)31-14-19-12-20(19)23-11-10-17-4-2-3-5-22(17)28-23/h2-11,13,19-20H,12,14H2,1H3,(H,29,30)/t19-,20+/m1/s1
InChIKeyWVUZDNLIELSVPJ-UXHICEINSA-N
XLogP4.88
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]benzoic acid (CID 74538681) is 4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]benzoic acid is Cc1ncc(-c2ccc(C(=O)O)cc2)c(OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1.
What is the InChIKey of 4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]benzoic acid?
The InChIKey is WVUZDNLIELSVPJ-UXHICEINSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-15-26-13-21(16-6-8-18(9-7-16)25(29)30)24(27-15)31-14-19-12-20(19)23-11-10-17-4-2-3-5-22(17)28-23/h2-11,13,19-20H,12,14H2,1H3,(H,29,30)/t19-,20+/m1/s1.
What are the key properties of 4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]benzoic acid?
4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]benzoic acid has a molecular weight of 411.46 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 74538681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).