2-(3-aminopropyl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one

C22H21FN4O2 — CID 123812091

IUPAC2-(3-aminopropyl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(CCCN)n(C)c(=O)c2-c2ccc(OC)cc2)cc1F
InChIInChI=1S/C22H21FN4O2/c1-25-18-11-8-15(13-17(18)23)21-20(14-6-9-16(29-3)10-7-14)22(28)27(2)19(26-21)5-4-12-24/h6-11,13H,4-5,12,24H2,2-3H3
InChIKeyVXPQPJXULZLEBA-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.70
Rot. Bonds6

About 2-(3-aminopropyl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one

2-(3-aminopropyl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one (PubChem CID 123812091) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-(3-aminopropyl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(3-aminopropyl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
PubChem CID123812091
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name2-(3-aminopropyl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(CCCN)n(C)c(=O)c2-c2ccc(OC)cc2)cc1F
InChIInChI=1S/C22H21FN4O2/c1-25-18-11-8-15(13-17(18)23)21-20(14-6-9-16(29-3)10-7-14)22(28)27(2)19(26-21)5-4-12-24/h6-11,13H,4-5,12,24H2,2-3H3
InChIKeyVXPQPJXULZLEBA-UHFFFAOYSA-N
XLogP3.70
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-(3-aminopropyl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one (CID 123812091) is 2-(3-aminopropyl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(3-aminopropyl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(3-aminopropyl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(CCCN)n(C)c(=O)c2-c2ccc(OC)cc2)cc1F.
What is the InChIKey of 2-(3-aminopropyl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
The InChIKey is VXPQPJXULZLEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-25-18-11-8-15(13-17(18)23)21-20(14-6-9-16(29-3)10-7-14)22(28)27(2)19(26-21)5-4-12-24/h6-11,13H,4-5,12,24H2,2-3H3.
What are the key properties of 2-(3-aminopropyl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
2-(3-aminopropyl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one has a molecular weight of 392.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 123812091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).