3-[(2S)-1-cyclopropylidenepropan-2-yl]-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one

C30H26FN3O2 — CID 170789374

IUPAC3-[(2S)-1-cyclopropylidenepropan-2-yl]-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one
SMILESCC(Nc1cnc(-c2ccccc2F)n([C@@H](C)C=C2CC2)c1=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C30H26FN3O2/c1-18(15-20-11-12-20)34-29(23-8-3-5-9-25(23)31)32-17-26(30(34)35)33-19(2)21-13-14-28-24(16-21)22-7-4-6-10-27(22)36-28/h3-10,13-19,33H,11-12H2,1-2H3/t18-,19?/m0/s1
InChIKeyLUWRHTGIEXSDBV-OYKVQYDMSA-N
MW479.56 g/mol
LogP7.40
Rot. Bonds6

About 3-[(2S)-1-cyclopropylidenepropan-2-yl]-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one

3-[(2S)-1-cyclopropylidenepropan-2-yl]-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one (PubChem CID 170789374) has the molecular formula C30H26FN3O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-[(2S)-1-cyclopropylidenepropan-2-yl]-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2S)-1-cyclopropylidenepropan-2-yl]-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one
PubChem CID170789374
Molecular FormulaC30H26FN3O2
Molecular Weight479.56 g/mol
Exact Mass479.20
IUPAC Name3-[(2S)-1-cyclopropylidenepropan-2-yl]-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one
SMILESCC(Nc1cnc(-c2ccccc2F)n([C@@H](C)C=C2CC2)c1=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C30H26FN3O2/c1-18(15-20-11-12-20)34-29(23-8-3-5-9-25(23)31)32-17-26(30(34)35)33-19(2)21-13-14-28-24(16-21)22-7-4-6-10-27(22)36-28/h3-10,13-19,33H,11-12H2,1-2H3/t18-,19?/m0/s1
InChIKeyLUWRHTGIEXSDBV-OYKVQYDMSA-N
XLogP7.40
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-cyclobutylideneethyl)-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one
CID 170789625
N-[[1-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]-3-fluoropyrrolo[3,2-c]pyridin-2-yl]methyl]acetamide
CID 170789062
2-[5-[(1-dibenzofuran-2-yl-2-hydroxyethyl)amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 170789442
ethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate
CID 170790132
5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one
CID 170789530
tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate
CID 175993636
butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate
CID 175993414
N-[(1R)-1-dibenzofuran-2-ylethyl]pyrazin-2-amine
CID 170789964
tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate
CID 176891349
N-(1-dibenzofuran-2-ylethyl)hydroxylamine
CID 14234879
tert-butyl 2-[2-[4-(7-azidoheptoxy)phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]acetate
CID 170789121
2-[2-[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 170789667

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-cyclopropylidenepropan-2-yl]-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one?
The IUPAC name of 3-[(2S)-1-cyclopropylidenepropan-2-yl]-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one (CID 170789374) is 3-[(2S)-1-cyclopropylidenepropan-2-yl]-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one.
What is the SMILES notation for 3-[(2S)-1-cyclopropylidenepropan-2-yl]-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one?
The canonical SMILES for 3-[(2S)-1-cyclopropylidenepropan-2-yl]-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one is CC(Nc1cnc(-c2ccccc2F)n([C@@H](C)C=C2CC2)c1=O)c1ccc2oc3ccccc3c2c1.
What is the InChIKey of 3-[(2S)-1-cyclopropylidenepropan-2-yl]-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one?
The InChIKey is LUWRHTGIEXSDBV-OYKVQYDMSA-N. The full InChI is InChI=1S/C30H26FN3O2/c1-18(15-20-11-12-20)34-29(23-8-3-5-9-25(23)31)32-17-26(30(34)35)33-19(2)21-13-14-28-24(16-21)22-7-4-6-10-27(22)36-28/h3-10,13-19,33H,11-12H2,1-2H3/t18-,19?/m0/s1.
What are the key properties of 3-[(2S)-1-cyclopropylidenepropan-2-yl]-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one?
3-[(2S)-1-cyclopropylidenepropan-2-yl]-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one has a molecular weight of 479.56 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-cyclopropylidenepropan-2-yl]-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one is sourced from PubChem (CID 170789374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).