4-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenoxy]butanoic acid

C19H20F2N2O4 — CID 121447519

IUPAC4-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenoxy]butanoic acid
SMILESCc1cc(OC2CCC2)nc(-c2cc(F)c(OCCCC(=O)O)c(F)c2)n1
InChIInChI=1S/C19H20F2N2O4/c1-11-8-16(27-13-4-2-5-13)23-19(22-11)12-9-14(20)18(15(21)10-12)26-7-3-6-17(24)25/h8-10,13H,2-7H2,1H3,(H,24,25)
InChIKeyYYOSVPKSTVCXAK-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.91
Rot. Bonds8

About 4-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenoxy]butanoic acid

4-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenoxy]butanoic acid (PubChem CID 121447519) has the molecular formula C19H20F2N2O4 and a molecular weight of 378.38 g/mol. Its IUPAC name is 4-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenoxy]butanoic acid
PubChem CID121447519
Molecular FormulaC19H20F2N2O4
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name4-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenoxy]butanoic acid
SMILESCc1cc(OC2CCC2)nc(-c2cc(F)c(OCCCC(=O)O)c(F)c2)n1
InChIInChI=1S/C19H20F2N2O4/c1-11-8-16(27-13-4-2-5-13)23-19(22-11)12-9-14(20)18(15(21)10-12)26-7-3-6-17(24)25/h8-10,13H,2-7H2,1H3,(H,24,25)
InChIKeyYYOSVPKSTVCXAK-UHFFFAOYSA-N
XLogP3.91
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Cambridge id 5215544
CID 1381234
2-(4-Methyl-6-propoxypyrimidin-2-yl)phenol
CID 1926293
2-(4-Isopropoxy-6-methyl-2-pyrimidinyl)phenol
CID 781257
2-{4-[(4-Fluorobenzyl)oxy]-6-methyl-2-pyrimidinyl}phenol
CID 781265
4-[4-[4-(Cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluorophenoxy]butanoic acid
CID 121446355
5-[4-(4-Cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]hexanoic acid
CID 121446625
2-[1-[2,6-Difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid
CID 121446808
4-[2-Chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]butanoic acid
CID 121446813
4-[4-(2-Cyclobutyloxypyrimidin-4-yl)-2,6-difluorophenoxy]butanoic acid
CID 121447039
4-[2-Chloro-4-[4-(cyclopropylmethoxy)-6-methylpyrimidin-2-yl]-6-fluorophenoxy]butanoic acid
CID 121447070
4-[4-(4-Cyclobutyloxypyrimidin-2-yl)-2,6-difluorophenoxy]butanoic acid
CID 121447090
2-[1-[4-(4-Ethoxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447148

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenoxy]butanoic acid (CID 121447519) is 4-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenoxy]butanoic acid is Cc1cc(OC2CCC2)nc(-c2cc(F)c(OCCCC(=O)O)c(F)c2)n1.
What is the InChIKey of 4-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenoxy]butanoic acid?
The InChIKey is YYOSVPKSTVCXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4/c1-11-8-16(27-13-4-2-5-13)23-19(22-11)12-9-14(20)18(15(21)10-12)26-7-3-6-17(24)25/h8-10,13H,2-7H2,1H3,(H,24,25).
What are the key properties of 4-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenoxy]butanoic acid?
4-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenoxy]butanoic acid has a molecular weight of 378.38 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenoxy]butanoic acid is sourced from PubChem (CID 121447519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).