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

C21H20FN3O4 — CID 135401175

IUPAC[3-[2-amino-6-(3-hydroxypropoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(OCCCO)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C21H20FN3O4/c1-12-3-5-14(16(22)9-12)20(28)13-4-6-18(27)15(10-13)17-11-19(25-21(23)24-17)29-8-2-7-26/h3-6,9-11,26-27H,2,7-8H2,1H3,(H2,23,24,25)
InChIKeyBZRZXWFBNALQRK-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.87
Rot. Bonds7

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

[3-[2-amino-6-(3-hydroxypropoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 135401175) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is [3-[2-amino-6-(3-hydroxypropoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[2-amino-6-(3-hydroxypropoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID135401175
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name[3-[2-amino-6-(3-hydroxypropoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(OCCCO)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C21H20FN3O4/c1-12-3-5-14(16(22)9-12)20(28)13-4-6-18(27)15(10-13)17-11-19(25-21(23)24-17)29-8-2-7-26/h3-6,9-11,26-27H,2,7-8H2,1H3,(H2,23,24,25)
InChIKeyBZRZXWFBNALQRK-UHFFFAOYSA-N
XLogP2.87
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3-hydroxypropoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-[2-amino-6-(3-hydroxypropoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (CID 135401175) is [3-[2-amino-6-(3-hydroxypropoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-[2-amino-6-(3-hydroxypropoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-[2-amino-6-(3-hydroxypropoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(O)c(-c3cc(OCCCO)nc(N)n3)c2)c(F)c1.
What is the InChIKey of [3-[2-amino-6-(3-hydroxypropoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is BZRZXWFBNALQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-12-3-5-14(16(22)9-12)20(28)13-4-6-18(27)15(10-13)17-11-19(25-21(23)24-17)29-8-2-7-26/h3-6,9-11,26-27H,2,7-8H2,1H3,(H2,23,24,25).
What are the key properties of [3-[2-amino-6-(3-hydroxypropoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
[3-[2-amino-6-(3-hydroxypropoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 397.41 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-(3-hydroxypropoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 135401175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).