4-[2-(3-aminopropyl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C22H21FN4O2 — CID 118490315

IUPAC4-[2-(3-aminopropyl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(CCCN)n(C)c2=O)cc1
InChIInChI=1S/C22H21FN4O2/c1-27-19(4-3-11-24)26-21(15-5-6-16(13-25)18(23)12-15)20(22(27)28)14-7-9-17(29-2)10-8-14/h5-10,12H,3-4,11,24H2,1-2H3
InChIKeyYPIZGRJHAGZDQZ-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.02
Rot. Bonds6

About 4-[2-(3-aminopropyl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-(3-aminopropyl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118490315) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-[2-(3-aminopropyl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(3-aminopropyl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118490315
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name4-[2-(3-aminopropyl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(CCCN)n(C)c2=O)cc1
InChIInChI=1S/C22H21FN4O2/c1-27-19(4-3-11-24)26-21(15-5-6-16(13-25)18(23)12-15)20(22(27)28)14-7-9-17(29-2)10-8-14/h5-10,12H,3-4,11,24H2,1-2H3
InChIKeyYPIZGRJHAGZDQZ-UHFFFAOYSA-N
XLogP3.02
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-aminopropyl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(3-aminopropyl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118490315) is 4-[2-(3-aminopropyl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(3-aminopropyl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(3-aminopropyl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(CCCN)n(C)c2=O)cc1.
What is the InChIKey of 4-[2-(3-aminopropyl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is YPIZGRJHAGZDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-27-19(4-3-11-24)26-21(15-5-6-16(13-25)18(23)12-15)20(22(27)28)14-7-9-17(29-2)10-8-14/h5-10,12H,3-4,11,24H2,1-2H3.
What are the key properties of 4-[2-(3-aminopropyl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(3-aminopropyl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 392.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminopropyl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118490315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).