4-(2-aminoethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enylamino]methyl]phenyl]-1H-pyrimidin-6-one

C23H25FN4O — CID 135915531

IUPAC4-(2-aminoethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enylamino]methyl]phenyl]-1H-pyrimidin-6-one
SMILESC=CCN(Cc1ccc(F)cc1)Cc1cccc(-c2nc(CCN)cc(=O)[nH]2)c1
InChIInChI=1S/C23H25FN4O/c1-2-12-28(15-17-6-8-20(24)9-7-17)16-18-4-3-5-19(13-18)23-26-21(10-11-25)14-22(29)27-23/h2-9,13-14H,1,10-12,15-16,25H2,(H,26,27,29)
InChIKeyNHRRDJPDERZJFL-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.27
Rot. Bonds9

About 4-(2-aminoethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enylamino]methyl]phenyl]-1H-pyrimidin-6-one

4-(2-aminoethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enylamino]methyl]phenyl]-1H-pyrimidin-6-one (PubChem CID 135915531) has the molecular formula C23H25FN4O and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enylamino]methyl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enylamino]methyl]phenyl]-1H-pyrimidin-6-one
PubChem CID135915531
Molecular FormulaC23H25FN4O
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC Name4-(2-aminoethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enylamino]methyl]phenyl]-1H-pyrimidin-6-one
SMILESC=CCN(Cc1ccc(F)cc1)Cc1cccc(-c2nc(CCN)cc(=O)[nH]2)c1
InChIInChI=1S/C23H25FN4O/c1-2-12-28(15-17-6-8-20(24)9-7-17)16-18-4-3-5-19(13-18)23-26-21(10-11-25)14-22(29)27-23/h2-9,13-14H,1,10-12,15-16,25H2,(H,26,27,29)
InChIKeyNHRRDJPDERZJFL-UHFFFAOYSA-N
XLogP3.27
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enylamino]methyl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-aminoethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enylamino]methyl]phenyl]-1H-pyrimidin-6-one (CID 135915531) is 4-(2-aminoethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enylamino]methyl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-aminoethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enylamino]methyl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-aminoethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enylamino]methyl]phenyl]-1H-pyrimidin-6-one is C=CCN(Cc1ccc(F)cc1)Cc1cccc(-c2nc(CCN)cc(=O)[nH]2)c1.
What is the InChIKey of 4-(2-aminoethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enylamino]methyl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is NHRRDJPDERZJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O/c1-2-12-28(15-17-6-8-20(24)9-7-17)16-18-4-3-5-19(13-18)23-26-21(10-11-25)14-22(29)27-23/h2-9,13-14H,1,10-12,15-16,25H2,(H,26,27,29).
What are the key properties of 4-(2-aminoethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enylamino]methyl]phenyl]-1H-pyrimidin-6-one?
4-(2-aminoethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enylamino]methyl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 392.48 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enylamino]methyl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135915531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).