1-(4-fluorophenyl)-5-(methoxymethyl)-7-methyl-2-(4-nitrophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one

C22H19FN4O4 — CID 5301761

IUPAC1-(4-fluorophenyl)-5-(methoxymethyl)-7-methyl-2-(4-nitrophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one
SMILESCOCc1cc(C)nc2c1C(=O)NC(c1ccc([N+](=O)[O-])cc1)N2c1ccc(F)cc1
InChIInChI=1S/C22H19FN4O4/c1-13-11-15(12-31-2)19-21(24-13)26(17-9-5-16(23)6-10-17)20(25-22(19)28)14-3-7-18(8-4-14)27(29)30/h3-11,20H,12H2,1-2H3,(H,25,28)
InChIKeyNTKWXHYILURPJR-UHFFFAOYSA-N
MW422.42 g/mol
LogP4.16
Rot. Bonds5

About 1-(4-fluorophenyl)-5-(methoxymethyl)-7-methyl-2-(4-nitrophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one

1-(4-fluorophenyl)-5-(methoxymethyl)-7-methyl-2-(4-nitrophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one (PubChem CID 5301761) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(methoxymethyl)-7-methyl-2-(4-nitrophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(methoxymethyl)-7-methyl-2-(4-nitrophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one
PubChem CID5301761
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC Name1-(4-fluorophenyl)-5-(methoxymethyl)-7-methyl-2-(4-nitrophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one
SMILESCOCc1cc(C)nc2c1C(=O)NC(c1ccc([N+](=O)[O-])cc1)N2c1ccc(F)cc1
InChIInChI=1S/C22H19FN4O4/c1-13-11-15(12-31-2)19-21(24-13)26(17-9-5-16(23)6-10-17)20(25-22(19)28)14-3-7-18(8-4-14)27(29)30/h3-11,20H,12H2,1-2H3,(H,25,28)
InChIKeyNTKWXHYILURPJR-UHFFFAOYSA-N
XLogP4.16
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-(methoxymethyl)-7-methyl-2-(4-nitrophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-(4-fluorophenyl)-5-(methoxymethyl)-7-methyl-2-(4-nitrophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one (CID 5301761) is 1-(4-fluorophenyl)-5-(methoxymethyl)-7-methyl-2-(4-nitrophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(methoxymethyl)-7-methyl-2-(4-nitrophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-5-(methoxymethyl)-7-methyl-2-(4-nitrophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one is COCc1cc(C)nc2c1C(=O)NC(c1ccc([N+](=O)[O-])cc1)N2c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-(methoxymethyl)-7-methyl-2-(4-nitrophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one?
The InChIKey is NTKWXHYILURPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4/c1-13-11-15(12-31-2)19-21(24-13)26(17-9-5-16(23)6-10-17)20(25-22(19)28)14-3-7-18(8-4-14)27(29)30/h3-11,20H,12H2,1-2H3,(H,25,28).
What are the key properties of 1-(4-fluorophenyl)-5-(methoxymethyl)-7-methyl-2-(4-nitrophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one?
1-(4-fluorophenyl)-5-(methoxymethyl)-7-methyl-2-(4-nitrophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one has a molecular weight of 422.42 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-(methoxymethyl)-7-methyl-2-(4-nitrophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5301761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).