[3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

C22H22FN3O3 — CID 135464289

IUPAC[3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(CCCCO)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C22H22FN3O3/c1-13-5-7-16(18(23)10-13)21(29)14-6-8-20(28)17(11-14)19-12-15(4-2-3-9-27)25-22(24)26-19/h5-8,10-12,27-28H,2-4,9H2,1H3,(H2,24,25,26)
InChIKeyHNRFYOCUJLXKRY-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.42
Rot. Bonds7

About [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

[3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 135464289) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID135464289
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name[3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(CCCCO)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C22H22FN3O3/c1-13-5-7-16(18(23)10-13)21(29)14-6-8-20(28)17(11-14)19-12-15(4-2-3-9-27)25-22(24)26-19/h5-8,10-12,27-28H,2-4,9H2,1H3,(H2,24,25,26)
InChIKeyHNRFYOCUJLXKRY-UHFFFAOYSA-N
XLogP3.42
TPSA109.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (CID 135464289) is [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(O)c(-c3cc(CCCCO)nc(N)n3)c2)c(F)c1.
What is the InChIKey of [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is HNRFYOCUJLXKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-13-5-7-16(18(23)10-13)21(29)14-6-8-20(28)17(11-14)19-12-15(4-2-3-9-27)25-22(24)26-19/h5-8,10-12,27-28H,2-4,9H2,1H3,(H2,24,25,26).
What are the key properties of [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
[3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 395.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 135464289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).