5-[3-(9,9-difluorofluoren-3-yl)propylamino]-2-phenyl-3-prop-2-enylpyrimidin-4-one

C29H25F2N3O — CID 170789614

IUPAC5-[3-(9,9-difluorofluoren-3-yl)propylamino]-2-phenyl-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(-c2ccccc2)ncc(NCCCc2ccc3c(c2)-c2ccccc2C3(F)F)c1=O
InChIInChI=1S/C29H25F2N3O/c1-2-17-34-27(21-10-4-3-5-11-21)33-19-26(28(34)35)32-16-8-9-20-14-15-25-23(18-20)22-12-6-7-13-24(22)29(25,30)31/h2-7,10-15,18-19,32H,1,8-9,16-17H2
InChIKeyVOQVZYBVFKYTTG-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.26
Rot. Bonds8

About 5-[3-(9,9-difluorofluoren-3-yl)propylamino]-2-phenyl-3-prop-2-enylpyrimidin-4-one

5-[3-(9,9-difluorofluoren-3-yl)propylamino]-2-phenyl-3-prop-2-enylpyrimidin-4-one (PubChem CID 170789614) has the molecular formula C29H25F2N3O and a molecular weight of 469.54 g/mol. Its IUPAC name is 5-[3-(9,9-difluorofluoren-3-yl)propylamino]-2-phenyl-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name5-[3-(9,9-difluorofluoren-3-yl)propylamino]-2-phenyl-3-prop-2-enylpyrimidin-4-one
PubChem CID170789614
Molecular FormulaC29H25F2N3O
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name5-[3-(9,9-difluorofluoren-3-yl)propylamino]-2-phenyl-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(-c2ccccc2)ncc(NCCCc2ccc3c(c2)-c2ccccc2C3(F)F)c1=O
InChIInChI=1S/C29H25F2N3O/c1-2-17-34-27(21-10-4-3-5-11-21)33-19-26(28(34)35)32-16-8-9-20-14-15-25-23(18-20)22-12-6-7-13-24(22)29(25,30)31/h2-7,10-15,18-19,32H,1,8-9,16-17H2
InChIKeyVOQVZYBVFKYTTG-UHFFFAOYSA-N
XLogP6.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-phenyl-3-prop-2-enylpyrimidin-4-one
CID 142016794
3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one
CID 170789658
5-(dibenzofuran-2-ylmethylamino)-2-(4-methoxyphenyl)-3-prop-2-enylpyrimidin-4-one
CID 170790246
tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate
CID 170789760
2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid
CID 170789832
2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine
CID 170789470
benzyl N-[6-oxo-1-(2-oxoethyl)-2-phenylpyrimidin-5-yl]carbamate
CID 10361338
3-(2-oxopropyl)-2-phenyl-5-(3-phenylanilino)pyrimidin-4-one
CID 170789543
tert-butyl 2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate;2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 175993565
2-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 175993486
2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine
CID 170790020
butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;2,5-diphenyl-3-prop-2-enylpyrimidin-4-one
CID 170789225

Frequently Asked Questions

What is the IUPAC name of 5-[3-(9,9-difluorofluoren-3-yl)propylamino]-2-phenyl-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 5-[3-(9,9-difluorofluoren-3-yl)propylamino]-2-phenyl-3-prop-2-enylpyrimidin-4-one (CID 170789614) is 5-[3-(9,9-difluorofluoren-3-yl)propylamino]-2-phenyl-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 5-[3-(9,9-difluorofluoren-3-yl)propylamino]-2-phenyl-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 5-[3-(9,9-difluorofluoren-3-yl)propylamino]-2-phenyl-3-prop-2-enylpyrimidin-4-one is C=CCn1c(-c2ccccc2)ncc(NCCCc2ccc3c(c2)-c2ccccc2C3(F)F)c1=O.
What is the InChIKey of 5-[3-(9,9-difluorofluoren-3-yl)propylamino]-2-phenyl-3-prop-2-enylpyrimidin-4-one?
The InChIKey is VOQVZYBVFKYTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N3O/c1-2-17-34-27(21-10-4-3-5-11-21)33-19-26(28(34)35)32-16-8-9-20-14-15-25-23(18-20)22-12-6-7-13-24(22)29(25,30)31/h2-7,10-15,18-19,32H,1,8-9,16-17H2.
What are the key properties of 5-[3-(9,9-difluorofluoren-3-yl)propylamino]-2-phenyl-3-prop-2-enylpyrimidin-4-one?
5-[3-(9,9-difluorofluoren-3-yl)propylamino]-2-phenyl-3-prop-2-enylpyrimidin-4-one has a molecular weight of 469.54 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(9,9-difluorofluoren-3-yl)propylamino]-2-phenyl-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 170789614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).