2-amino-6-(3-fluorophenyl)-5-[1-(3-hydroxypropyl)-6-oxo-3-pyridinyl]-3-prop-2-enylpyrimidin-4-one

C21H21FN4O3 — CID 21073988

IUPAC2-amino-6-(3-fluorophenyl)-5-[1-(3-hydroxypropyl)-6-oxo-3-pyridinyl]-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(N)nc(-c2cccc(F)c2)c(-c2ccc(=O)n(CCCO)c2)c1=O
InChIInChI=1S/C21H21FN4O3/c1-2-9-26-20(29)18(15-7-8-17(28)25(13-15)10-4-11-27)19(24-21(26)23)14-5-3-6-16(22)12-14/h2-3,5-8,12-13,27H,1,4,9-11H2,(H2,23,24)
InChIKeyFBYTVESXXWTWFS-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.03
Rot. Bonds7

About 2-amino-6-(3-fluorophenyl)-5-[1-(3-hydroxypropyl)-6-oxo-3-pyridinyl]-3-prop-2-enylpyrimidin-4-one

2-amino-6-(3-fluorophenyl)-5-[1-(3-hydroxypropyl)-6-oxo-3-pyridinyl]-3-prop-2-enylpyrimidin-4-one (PubChem CID 21073988) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-amino-6-(3-fluorophenyl)-5-[1-(3-hydroxypropyl)-6-oxo-3-pyridinyl]-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-(3-fluorophenyl)-5-[1-(3-hydroxypropyl)-6-oxo-3-pyridinyl]-3-prop-2-enylpyrimidin-4-one
PubChem CID21073988
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name2-amino-6-(3-fluorophenyl)-5-[1-(3-hydroxypropyl)-6-oxo-3-pyridinyl]-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(N)nc(-c2cccc(F)c2)c(-c2ccc(=O)n(CCCO)c2)c1=O
InChIInChI=1S/C21H21FN4O3/c1-2-9-26-20(29)18(15-7-8-17(28)25(13-15)10-4-11-27)19(24-21(26)23)14-5-3-6-16(22)12-14/h2-3,5-8,12-13,27H,1,4,9-11H2,(H2,23,24)
InChIKeyFBYTVESXXWTWFS-UHFFFAOYSA-N
XLogP2.03
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US10023543, Example 17
CID 118483141
2-Amino-6-benzyl-3-(4-hydroxybutyl)pyrimidin-4-one
CID 478621
2-Amino-3-ethyl-5-[1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-6-(3-fluorophenyl)pyrimidin-4-one
CID 21073979
2-Amino-3-ethyl-6-(3-fluorophenyl)-5-[1-(3-hydroxypropyl)-6-oxo-3-pyridinyl]pyrimidin-4-one
CID 21073980
2-Amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-3-ethyl-6-(3-fluorophenyl)pyrimidin-4-one
CID 21073982
2-Amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-methylpyrimidin-4-one
CID 21073983
2-Amino-5-[1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-6-(3-fluorophenyl)-3-methylpyrimidin-4-one
CID 21073984
2-Amino-5-(1-but-2-ynyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one
CID 21073986
2-Amino-5-[1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one
CID 21073987
2-Amino-3-ethyl-6-(3-fluorophenyl)-5-(6-oxo-1,6-dihydro-3-pyridinyl)-3,4-dihydro-4-pyrimidinone
CID 23020477
2-Amino-6-(3-fluorophenyl)-3-methyl-5-(6-oxo-1-propyl-3-pyridinyl)pyrimidin-4-one
CID 23020478
2-Amino-3-ethyl-6-(3-fluorophenyl)-5-(1-methyl-6-oxo-1,6-dihydro-3-pyridinyl)-3,4-dihydro-4-pyrimidinone
CID 23020481

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-fluorophenyl)-5-[1-(3-hydroxypropyl)-6-oxo-3-pyridinyl]-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 2-amino-6-(3-fluorophenyl)-5-[1-(3-hydroxypropyl)-6-oxo-3-pyridinyl]-3-prop-2-enylpyrimidin-4-one (CID 21073988) is 2-amino-6-(3-fluorophenyl)-5-[1-(3-hydroxypropyl)-6-oxo-3-pyridinyl]-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 2-amino-6-(3-fluorophenyl)-5-[1-(3-hydroxypropyl)-6-oxo-3-pyridinyl]-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 2-amino-6-(3-fluorophenyl)-5-[1-(3-hydroxypropyl)-6-oxo-3-pyridinyl]-3-prop-2-enylpyrimidin-4-one is C=CCn1c(N)nc(-c2cccc(F)c2)c(-c2ccc(=O)n(CCCO)c2)c1=O.
What is the InChIKey of 2-amino-6-(3-fluorophenyl)-5-[1-(3-hydroxypropyl)-6-oxo-3-pyridinyl]-3-prop-2-enylpyrimidin-4-one?
The InChIKey is FBYTVESXXWTWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-2-9-26-20(29)18(15-7-8-17(28)25(13-15)10-4-11-27)19(24-21(26)23)14-5-3-6-16(22)12-14/h2-3,5-8,12-13,27H,1,4,9-11H2,(H2,23,24).
What are the key properties of 2-amino-6-(3-fluorophenyl)-5-[1-(3-hydroxypropyl)-6-oxo-3-pyridinyl]-3-prop-2-enylpyrimidin-4-one?
2-amino-6-(3-fluorophenyl)-5-[1-(3-hydroxypropyl)-6-oxo-3-pyridinyl]-3-prop-2-enylpyrimidin-4-one has a molecular weight of 396.42 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-fluorophenyl)-5-[1-(3-hydroxypropyl)-6-oxo-3-pyridinyl]-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 21073988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).