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

C22H27N3O4 — CID 90177929

IUPAC4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2C2CCC(C(=O)O)CC2)nc1
InChIInChI=1S/C22H27N3O4/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/h7-8,10-11,14-16,18H,3-6,9,12H2,1-2H3,(H,26,27)/t14?,15?,16-,18+/m1/s1
InChIKeyGZFVCSKUHCRJDJ-IOTAOYMUSA-N
MW397.48 g/mol
LogP3.73
Rot. Bonds7

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

4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 90177929) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID90177929
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2C2CCC(C(=O)O)CC2)nc1
InChIInChI=1S/C22H27N3O4/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/h7-8,10-11,14-16,18H,3-6,9,12H2,1-2H3,(H,26,27)/t14?,15?,16-,18+/m1/s1
InChIKeyGZFVCSKUHCRJDJ-IOTAOYMUSA-N
XLogP3.73
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.73
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]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 90177929) is 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylic acid is COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2C2CCC(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]cyclohexane-1-carboxylic acid?
The InChIKey is GZFVCSKUHCRJDJ-IOTAOYMUSA-N. The full InChI is InChI=1S/C22H27N3O4/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/h7-8,10-11,14-16,18H,3-6,9,12H2,1-2H3,(H,26,27)/t14?,15?,16-,18+/m1/s1.
What are the key properties of 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylic acid?
4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 3.73, 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90177929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).