2-[(N-ethyl-4-fluoroanilino)methyl]-4-oxopyrido[1,2-a]pyrimidine-6-carbonitrile

C18H15FN4O — CID 134489481

IUPAC2-[(N-ethyl-4-fluoroanilino)methyl]-4-oxopyrido[1,2-a]pyrimidine-6-carbonitrile
SMILESCCN(Cc1cc(=O)n2c(C#N)cccc2n1)c1ccc(F)cc1
InChIInChI=1S/C18H15FN4O/c1-2-22(15-8-6-13(19)7-9-15)12-14-10-18(24)23-16(11-20)4-3-5-17(23)21-14/h3-10H,2,12H2,1H3
InChIKeyZLJBQEHZSARYSF-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.73
Rot. Bonds4

About 2-[(N-ethyl-4-fluoroanilino)methyl]-4-oxopyrido[1,2-a]pyrimidine-6-carbonitrile

2-[(N-ethyl-4-fluoroanilino)methyl]-4-oxopyrido[1,2-a]pyrimidine-6-carbonitrile (PubChem CID 134489481) has the molecular formula C18H15FN4O and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-[(N-ethyl-4-fluoroanilino)methyl]-4-oxopyrido[1,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-[(N-ethyl-4-fluoroanilino)methyl]-4-oxopyrido[1,2-a]pyrimidine-6-carbonitrile
PubChem CID134489481
Molecular FormulaC18H15FN4O
Molecular Weight322.34 g/mol
Exact Mass322.12
IUPAC Name2-[(N-ethyl-4-fluoroanilino)methyl]-4-oxopyrido[1,2-a]pyrimidine-6-carbonitrile
SMILESCCN(Cc1cc(=O)n2c(C#N)cccc2n1)c1ccc(F)cc1
InChIInChI=1S/C18H15FN4O/c1-2-22(15-8-6-13(19)7-9-15)12-14-10-18(24)23-16(11-20)4-3-5-17(23)21-14/h3-10H,2,12H2,1H3
InChIKeyZLJBQEHZSARYSF-UHFFFAOYSA-N
XLogP2.73
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(N-ethyl-4-fluoroanilino)methyl]-4-oxopyrido[1,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 2-[(N-ethyl-4-fluoroanilino)methyl]-4-oxopyrido[1,2-a]pyrimidine-6-carbonitrile (CID 134489481) is 2-[(N-ethyl-4-fluoroanilino)methyl]-4-oxopyrido[1,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-[(N-ethyl-4-fluoroanilino)methyl]-4-oxopyrido[1,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-[(N-ethyl-4-fluoroanilino)methyl]-4-oxopyrido[1,2-a]pyrimidine-6-carbonitrile is CCN(Cc1cc(=O)n2c(C#N)cccc2n1)c1ccc(F)cc1.
What is the InChIKey of 2-[(N-ethyl-4-fluoroanilino)methyl]-4-oxopyrido[1,2-a]pyrimidine-6-carbonitrile?
The InChIKey is ZLJBQEHZSARYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O/c1-2-22(15-8-6-13(19)7-9-15)12-14-10-18(24)23-16(11-20)4-3-5-17(23)21-14/h3-10H,2,12H2,1H3.
What are the key properties of 2-[(N-ethyl-4-fluoroanilino)methyl]-4-oxopyrido[1,2-a]pyrimidine-6-carbonitrile?
2-[(N-ethyl-4-fluoroanilino)methyl]-4-oxopyrido[1,2-a]pyrimidine-6-carbonitrile has a molecular weight of 322.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-ethyl-4-fluoroanilino)methyl]-4-oxopyrido[1,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 134489481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).