3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C21H19FN6O4 — CID 171500458

IUPAC3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncc2c(n1)N(C)C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C21H19FN6O4/c1-26-19-14(12-27(21(26)29)11-13-6-4-3-5-7-13)10-23-20(25-19)24-16-9-17(28(30)31)15(22)8-18(16)32-2/h3-10H,11-12H2,1-2H3,(H,23,24,25)
InChIKeySBAMORJZZJDZNV-UHFFFAOYSA-N
MW438.42 g/mol
LogP3.85
Rot. Bonds6

About 3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 171500458) has the molecular formula C21H19FN6O4 and a molecular weight of 438.42 g/mol. Its IUPAC name is 3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID171500458
Molecular FormulaC21H19FN6O4
Molecular Weight438.42 g/mol
Exact Mass438.15
IUPAC Name3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncc2c(n1)N(C)C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C21H19FN6O4/c1-26-19-14(12-27(21(26)29)11-13-6-4-3-5-7-13)10-23-20(25-19)24-16-9-17(28(30)31)15(22)8-18(16)32-2/h3-10H,11-12H2,1-2H3,(H,23,24,25)
InChIKeySBAMORJZZJDZNV-UHFFFAOYSA-N
XLogP3.85
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 141457620
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one
CID 130412740
4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine
CID 130412775
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile
CID 130217886
N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-4-fluorophenyl]prop-2-enamide
CID 71478951
7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 166003826
N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide
CID 118618137
5-fluoro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine
CID 118351897
2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(9-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile;methane
CID 157267991
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine
CID 118912969

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 171500458) is 3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc2c(n1)N(C)C(=O)N(Cc1ccccc1)C2.
What is the InChIKey of 3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is SBAMORJZZJDZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O4/c1-26-19-14(12-27(21(26)29)11-13-6-4-3-5-7-13)10-23-20(25-19)24-16-9-17(28(30)31)15(22)8-18(16)32-2/h3-10H,11-12H2,1-2H3,(H,23,24,25).
What are the key properties of 3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 438.42 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 171500458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).