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

C13H11F3N4O — CID 155606053

IUPAC2-(difluoromethyl)-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one
SMILES[C-]#[N+]C(C)(C)Nc1cc(F)c2nc(C(F)F)cc(=O)n2c1
InChIInChI=1S/C13H11F3N4O/c1-13(2,17-3)19-7-4-8(14)12-18-9(11(15)16)5-10(21)20(12)6-7/h4-6,11,19H,1-2H3
InChIKeyKXANWXFIERQMCT-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.84
Rot. Bonds3

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

2-(difluoromethyl)-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 155606053) has the molecular formula C13H11F3N4O and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-(difluoromethyl)-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(difluoromethyl)-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one
PubChem CID155606053
Molecular FormulaC13H11F3N4O
Molecular Weight296.25 g/mol
Exact Mass296.09
IUPAC Name2-(difluoromethyl)-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one
SMILES[C-]#[N+]C(C)(C)Nc1cc(F)c2nc(C(F)F)cc(=O)n2c1
InChIInChI=1S/C13H11F3N4O/c1-13(2,17-3)19-7-4-8(14)12-18-9(11(15)16)5-10(21)20(12)6-7/h4-6,11,19H,1-2H3
InChIKeyKXANWXFIERQMCT-UHFFFAOYSA-N
XLogP2.84
TPSA50.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.84
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-(difluoromethyl)-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(difluoromethyl)-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one (CID 155606053) is 2-(difluoromethyl)-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(difluoromethyl)-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(difluoromethyl)-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one is [C-]#[N+]C(C)(C)Nc1cc(F)c2nc(C(F)F)cc(=O)n2c1.
What is the InChIKey of 2-(difluoromethyl)-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KXANWXFIERQMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O/c1-13(2,17-3)19-7-4-8(14)12-18-9(11(15)16)5-10(21)20(12)6-7/h4-6,11,19H,1-2H3.
What are the key properties of 2-(difluoromethyl)-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one?
2-(difluoromethyl)-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 296.25 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 155606053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).