4-(4-fluorophenyl)-2-(3-morpholin-4-ylpropylamino)-6-oxo-1H-pyrimidine-5-carbonitrile

C18H20FN5O2 — CID 135434869

IUPAC4-(4-fluorophenyl)-2-(3-morpholin-4-ylpropylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)nc(NCCCN2CCOCC2)[nH]c1=O
InChIInChI=1S/C18H20FN5O2/c19-14-4-2-13(3-5-14)16-15(12-20)17(25)23-18(22-16)21-6-1-7-24-8-10-26-11-9-24/h2-5H,1,6-11H2,(H2,21,22,23,25)
InChIKeyYHOPWMWFWIFNQA-UHFFFAOYSA-N
MW357.39 g/mol
LogP1.58
Rot. Bonds6

About 4-(4-fluorophenyl)-2-(3-morpholin-4-ylpropylamino)-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4-fluorophenyl)-2-(3-morpholin-4-ylpropylamino)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434869) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-(3-morpholin-4-ylpropylamino)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-(3-morpholin-4-ylpropylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434869
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name4-(4-fluorophenyl)-2-(3-morpholin-4-ylpropylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)nc(NCCCN2CCOCC2)[nH]c1=O
InChIInChI=1S/C18H20FN5O2/c19-14-4-2-13(3-5-14)16-15(12-20)17(25)23-18(22-16)21-6-1-7-24-8-10-26-11-9-24/h2-5H,1,6-11H2,(H2,21,22,23,25)
InChIKeyYHOPWMWFWIFNQA-UHFFFAOYSA-N
XLogP1.58
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-(3-morpholin-4-ylpropylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-2-(3-morpholin-4-ylpropylamino)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434869) is 4-(4-fluorophenyl)-2-(3-morpholin-4-ylpropylamino)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-2-(3-morpholin-4-ylpropylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-2-(3-morpholin-4-ylpropylamino)-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(F)cc2)nc(NCCCN2CCOCC2)[nH]c1=O.
What is the InChIKey of 4-(4-fluorophenyl)-2-(3-morpholin-4-ylpropylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is YHOPWMWFWIFNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c19-14-4-2-13(3-5-14)16-15(12-20)17(25)23-18(22-16)21-6-1-7-24-8-10-26-11-9-24/h2-5H,1,6-11H2,(H2,21,22,23,25).
What are the key properties of 4-(4-fluorophenyl)-2-(3-morpholin-4-ylpropylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-fluorophenyl)-2-(3-morpholin-4-ylpropylamino)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 357.39 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-(3-morpholin-4-ylpropylamino)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).