4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid

C22H21N3O4 — CID 90178114

IUPAC4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(C(=O)O)cc2)nc1
InChIInChI=1S/C22H21N3O4/c1-13-23-11-19(14-3-5-15(6-4-14)22(26)27)21(25-13)29-12-16-9-18(16)20-8-7-17(28-2)10-24-20/h3-8,10-11,16,18H,9,12H2,1-2H3,(H,26,27)/t16-,18+/m1/s1
InChIKeyKTARMTJTAYYQEZ-AEFFLSMTSA-N
MW391.43 g/mol
LogP3.74
Rot. Bonds7

About 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid

4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid (PubChem CID 90178114) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid
PubChem CID90178114
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(C(=O)O)cc2)nc1
InChIInChI=1S/C22H21N3O4/c1-13-23-11-19(14-3-5-15(6-4-14)22(26)27)21(25-13)29-12-16-9-18(16)20-8-7-17(28-2)10-24-20/h3-8,10-11,16,18H,9,12H2,1-2H3,(H,26,27)/t16-,18+/m1/s1
InChIKeyKTARMTJTAYYQEZ-AEFFLSMTSA-N
XLogP3.74
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid?
The IUPAC name of 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid (CID 90178114) is 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid?
The canonical SMILES for 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid is COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(C(=O)O)cc2)nc1.
What is the InChIKey of 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid?
The InChIKey is KTARMTJTAYYQEZ-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-13-23-11-19(14-3-5-15(6-4-14)22(26)27)21(25-13)29-12-16-9-18(16)20-8-7-17(28-2)10-24-20/h3-8,10-11,16,18H,9,12H2,1-2H3,(H,26,27)/t16-,18+/m1/s1.
What are the key properties of 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid?
4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid has a molecular weight of 391.43 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 90178114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).