1-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4aH-pyrido[3,2-d]pyrimidin-1-ium-2,4-dione

C21H16F2N3O2+ — CID 73451885

IUPAC1-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4aH-pyrido[3,2-d]pyrimidin-1-ium-2,4-dione
SMILESO=C1C2N=CC=CC2=[N+](Cc2ccccc2F)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H16F2N3O2/c22-16-9-7-14(8-10-16)12-26-20(27)19-18(6-3-11-24-19)25(21(26)28)13-15-4-1-2-5-17(15)23/h1-11,19H,12-13H2/q+1
InChIKeyQNFNGPPSNLGNQJ-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.09
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4aH-pyrido[3,2-d]pyrimidin-1-ium-2,4-dione

1-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4aH-pyrido[3,2-d]pyrimidin-1-ium-2,4-dione (PubChem CID 73451885) has the molecular formula C21H16F2N3O2+ and a molecular weight of 380.37 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4aH-pyrido[3,2-d]pyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4aH-pyrido[3,2-d]pyrimidin-1-ium-2,4-dione
PubChem CID73451885
Molecular FormulaC21H16F2N3O2+
Molecular Weight380.37 g/mol
Exact Mass380.12
IUPAC Name1-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4aH-pyrido[3,2-d]pyrimidin-1-ium-2,4-dione
SMILESO=C1C2N=CC=CC2=[N+](Cc2ccccc2F)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H16F2N3O2/c22-16-9-7-14(8-10-16)12-26-20(27)19-18(6-3-11-24-19)25(21(26)28)13-15-4-1-2-5-17(15)23/h1-11,19H,12-13H2/q+1
InChIKeyQNFNGPPSNLGNQJ-UHFFFAOYSA-N
XLogP3.09
TPSA52.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4aH-pyrido[3,2-d]pyrimidin-1-ium-2,4-dione?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4aH-pyrido[3,2-d]pyrimidin-1-ium-2,4-dione (CID 73451885) is 1-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4aH-pyrido[3,2-d]pyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4aH-pyrido[3,2-d]pyrimidin-1-ium-2,4-dione?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4aH-pyrido[3,2-d]pyrimidin-1-ium-2,4-dione is O=C1C2N=CC=CC2=[N+](Cc2ccccc2F)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4aH-pyrido[3,2-d]pyrimidin-1-ium-2,4-dione?
The InChIKey is QNFNGPPSNLGNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N3O2/c22-16-9-7-14(8-10-16)12-26-20(27)19-18(6-3-11-24-19)25(21(26)28)13-15-4-1-2-5-17(15)23/h1-11,19H,12-13H2/q+1.
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4aH-pyrido[3,2-d]pyrimidin-1-ium-2,4-dione?
1-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4aH-pyrido[3,2-d]pyrimidin-1-ium-2,4-dione has a molecular weight of 380.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4aH-pyrido[3,2-d]pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 73451885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).