2-ethyl-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one

C14H15FN4O — CID 155606040

IUPAC2-ethyl-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one
SMILES[C-]#[N+]C(C)(C)Nc1cc(F)c2nc(CC)cc(=O)n2c1
InChIInChI=1S/C14H15FN4O/c1-5-9-7-12(20)19-8-10(18-14(2,3)16-4)6-11(15)13(19)17-9/h6-8,18H,5H2,1-3H3
InChIKeyKJGYOQNLNNIDHJ-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.46
Rot. Bonds3

About 2-ethyl-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one

2-ethyl-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 155606040) has the molecular formula C14H15FN4O and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-ethyl-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-ethyl-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one
PubChem CID155606040
Molecular FormulaC14H15FN4O
Molecular Weight274.30 g/mol
Exact Mass274.12
IUPAC Name2-ethyl-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one
SMILES[C-]#[N+]C(C)(C)Nc1cc(F)c2nc(CC)cc(=O)n2c1
InChIInChI=1S/C14H15FN4O/c1-5-9-7-12(20)19-8-10(18-14(2,3)16-4)6-11(15)13(19)17-9/h6-8,18H,5H2,1-3H3
InChIKeyKJGYOQNLNNIDHJ-UHFFFAOYSA-N
XLogP2.46
TPSA50.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-ethyl-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one (CID 155606040) is 2-ethyl-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-ethyl-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-ethyl-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one is [C-]#[N+]C(C)(C)Nc1cc(F)c2nc(CC)cc(=O)n2c1.
What is the InChIKey of 2-ethyl-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KJGYOQNLNNIDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O/c1-5-9-7-12(20)19-8-10(18-14(2,3)16-4)6-11(15)13(19)17-9/h6-8,18H,5H2,1-3H3.
What are the key properties of 2-ethyl-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one?
2-ethyl-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 274.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 155606040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).