1-[(E)-but-2-enyl]-4-[(3-fluorophenyl)methylamino]pyrimidin-2-one

C15H16FN3O — CID 25000679

IUPAC1-[(E)-but-2-enyl]-4-[(3-fluorophenyl)methylamino]pyrimidin-2-one
SMILESC/C=C/Cn1ccc(NCc2cccc(F)c2)nc1=O
InChIInChI=1S/C15H16FN3O/c1-2-3-8-19-9-7-14(18-15(19)20)17-11-12-5-4-6-13(16)10-12/h2-7,9-10H,8,11H2,1H3,(H,17,18,20)/b3-2+
InChIKeyJGJLRBUBTHXVHC-NSCUHMNNSA-N
MW273.31 g/mol
LogP2.57
Rot. Bonds5

About 1-[(E)-but-2-enyl]-4-[(3-fluorophenyl)methylamino]pyrimidin-2-one

1-[(E)-but-2-enyl]-4-[(3-fluorophenyl)methylamino]pyrimidin-2-one (PubChem CID 25000679) has the molecular formula C15H16FN3O and a molecular weight of 273.31 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-4-[(3-fluorophenyl)methylamino]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-4-[(3-fluorophenyl)methylamino]pyrimidin-2-one
PubChem CID25000679
Molecular FormulaC15H16FN3O
Molecular Weight273.31 g/mol
Exact Mass273.13
IUPAC Name1-[(E)-but-2-enyl]-4-[(3-fluorophenyl)methylamino]pyrimidin-2-one
SMILESC/C=C/Cn1ccc(NCc2cccc(F)c2)nc1=O
InChIInChI=1S/C15H16FN3O/c1-2-3-8-19-9-7-14(18-15(19)20)17-11-12-5-4-6-13(16)10-12/h2-7,9-10H,8,11H2,1H3,(H,17,18,20)/b3-2+
InChIKeyJGJLRBUBTHXVHC-NSCUHMNNSA-N
XLogP2.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Benzylamino)pyrido[1,2-a]pyrimidin-4-one
CID 2314144
4-Ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one
CID 136728217
1-Benzyl-5-methyl-4-(octylamino)-1,2-dihydropyrimidin-2-one
CID 154040010
1-Benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one
CID 155557231
1-Allyl-3-(1-benzyl-1H-pyridin-2-ylidene)-thiourea
CID 5368602
N,N-diethyl-7-(2-fluorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine
CID 44419896
4-Amino-1-benzylpyrimidin-2(1H)-one
CID 308581
5-Methyl-4-(octylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-one
CID 147330615
1-Benzyl-4-(decylamino)-5-methylpyrimidin-2-one
CID 148339851
1-Benzyl-4-(butan-2-ylamino)-5-methylpyrimidin-2-one
CID 155515630
1-Benzyl-4-[3-(dimethylamino)propylamino]-5-methylpyrimidin-2-one
CID 155536855
1-Benzyl-4-(cyclopentylamino)-5-methylpyrimidin-2-one
CID 155538095

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-4-[(3-fluorophenyl)methylamino]pyrimidin-2-one?
The IUPAC name of 1-[(E)-but-2-enyl]-4-[(3-fluorophenyl)methylamino]pyrimidin-2-one (CID 25000679) is 1-[(E)-but-2-enyl]-4-[(3-fluorophenyl)methylamino]pyrimidin-2-one.
What is the SMILES notation for 1-[(E)-but-2-enyl]-4-[(3-fluorophenyl)methylamino]pyrimidin-2-one?
The canonical SMILES for 1-[(E)-but-2-enyl]-4-[(3-fluorophenyl)methylamino]pyrimidin-2-one is C/C=C/Cn1ccc(NCc2cccc(F)c2)nc1=O.
What is the InChIKey of 1-[(E)-but-2-enyl]-4-[(3-fluorophenyl)methylamino]pyrimidin-2-one?
The InChIKey is JGJLRBUBTHXVHC-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H16FN3O/c1-2-3-8-19-9-7-14(18-15(19)20)17-11-12-5-4-6-13(16)10-12/h2-7,9-10H,8,11H2,1H3,(H,17,18,20)/b3-2+.
What are the key properties of 1-[(E)-but-2-enyl]-4-[(3-fluorophenyl)methylamino]pyrimidin-2-one?
1-[(E)-but-2-enyl]-4-[(3-fluorophenyl)methylamino]pyrimidin-2-one has a molecular weight of 273.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-4-[(3-fluorophenyl)methylamino]pyrimidin-2-one is sourced from PubChem (CID 25000679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).