2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid

C25H30N6O4 — CID 166105673

IUPAC2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid
SMILESCc1nc(-c2nnn(C)c2COc2nccc(C3CCC3)n2)ccc1C1COCC(CC(=O)O)C1
InChIInChI=1S/C25H30N6O4/c1-15-19(18-10-16(11-23(32)33)12-34-13-18)6-7-21(27-15)24-22(31(2)30-29-24)14-35-25-26-9-8-20(28-25)17-4-3-5-17/h6-9,16-18H,3-5,10-14H2,1-2H3,(H,32,33)
InChIKeyZXBHLMBOROAEBR-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.42
Rot. Bonds8

About 2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid

2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid (PubChem CID 166105673) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid
PubChem CID166105673
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid
SMILESCc1nc(-c2nnn(C)c2COc2nccc(C3CCC3)n2)ccc1C1COCC(CC(=O)O)C1
InChIInChI=1S/C25H30N6O4/c1-15-19(18-10-16(11-23(32)33)12-34-13-18)6-7-21(27-15)24-22(31(2)30-29-24)14-35-25-26-9-8-20(28-25)17-4-3-5-17/h6-9,16-18H,3-5,10-14H2,1-2H3,(H,32,33)
InChIKeyZXBHLMBOROAEBR-UHFFFAOYSA-N
XLogP3.42
TPSA125.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid?
The IUPAC name of 2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid (CID 166105673) is 2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid?
The canonical SMILES for 2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid is Cc1nc(-c2nnn(C)c2COc2nccc(C3CCC3)n2)ccc1C1COCC(CC(=O)O)C1.
What is the InChIKey of 2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid?
The InChIKey is ZXBHLMBOROAEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-15-19(18-10-16(11-23(32)33)12-34-13-18)6-7-21(27-15)24-22(31(2)30-29-24)14-35-25-26-9-8-20(28-25)17-4-3-5-17/h6-9,16-18H,3-5,10-14H2,1-2H3,(H,32,33).
What are the key properties of 2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid?
2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid has a molecular weight of 478.55 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid is sourced from PubChem (CID 166105673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).