2-[(4-fluorophenyl)methyl]-6-(4-nitrobenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H17FN4O4 — CID 135619327

IUPAC2-[(4-fluorophenyl)methyl]-6-(4-nitrobenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCc2nc(Cc3ccc(F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C21H17FN4O4/c22-15-5-1-13(2-6-15)11-19-23-18-9-10-25(12-17(18)20(27)24-19)21(28)14-3-7-16(8-4-14)26(29)30/h1-8H,9-12H2,(H,23,24,27)
InChIKeyVWNYHXHEIMUKCF-UHFFFAOYSA-N
MW408.39 g/mol
LogP2.61
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl]-6-(4-nitrobenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(4-fluorophenyl)methyl]-6-(4-nitrobenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135619327) has the molecular formula C21H17FN4O4 and a molecular weight of 408.39 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-6-(4-nitrobenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-6-(4-nitrobenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135619327
Molecular FormulaC21H17FN4O4
Molecular Weight408.39 g/mol
Exact Mass408.12
IUPAC Name2-[(4-fluorophenyl)methyl]-6-(4-nitrobenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCc2nc(Cc3ccc(F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C21H17FN4O4/c22-15-5-1-13(2-6-15)11-19-23-18-9-10-25(12-17(18)20(27)24-19)21(28)14-3-7-16(8-4-14)26(29)30/h1-8H,9-12H2,(H,23,24,27)
InChIKeyVWNYHXHEIMUKCF-UHFFFAOYSA-N
XLogP2.61
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

6-(4-tert-butylbenzoyl)-2-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135816620
6-(4-methylbenzoyl)-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135482009
6-(4-ethylbenzoyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593730
2-benzyl-6-(furan-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135458589
2-[(4-fluorophenyl)methyl]-4-oxo-N-[2-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 137255496
2-benzyl-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135490052
[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(4-nitrophenyl)methanone
CID 108765596
2-benzyl-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135481446
6-(3,5-difluorobenzoyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137058255
6-(cyclopentanecarbonyl)-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135816520
(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3684044
6-(2-methylbenzoyl)-2-[(2-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593704

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-6-(4-nitrobenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-6-(4-nitrobenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135619327) is 2-[(4-fluorophenyl)methyl]-6-(4-nitrobenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-6-(4-nitrobenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-6-(4-nitrobenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C(c1ccc([N+](=O)[O-])cc1)N1CCc2nc(Cc3ccc(F)cc3)[nH]c(=O)c2C1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-6-(4-nitrobenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is VWNYHXHEIMUKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4/c22-15-5-1-13(2-6-15)11-19-23-18-9-10-25(12-17(18)20(27)24-19)21(28)14-3-7-16(8-4-14)26(29)30/h1-8H,9-12H2,(H,23,24,27).
What are the key properties of 2-[(4-fluorophenyl)methyl]-6-(4-nitrobenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(4-fluorophenyl)methyl]-6-(4-nitrobenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 408.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-6-(4-nitrobenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135619327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).