7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione

C20H15FN6O5 — CID 141457620

IUPAC7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncc2c(=O)n(C)c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C20H15FN6O5/c1-25-18(28)12-10-22-19(23-14-9-15(27(30)31)13(21)8-16(14)32-2)24-17(12)26(20(25)29)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,22,23,24)
InChIKeyBEPNSHKJHDJSFX-UHFFFAOYSA-N
MW438.38 g/mol
LogP2.28
Rot. Bonds5

About 7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione

7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 141457620) has the molecular formula C20H15FN6O5 and a molecular weight of 438.38 g/mol. Its IUPAC name is 7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID141457620
Molecular FormulaC20H15FN6O5
Molecular Weight438.38 g/mol
Exact Mass438.11
IUPAC Name7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncc2c(=O)n(C)c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C20H15FN6O5/c1-25-18(28)12-10-22-19(23-14-9-15(27(30)31)13(21)8-16(14)32-2)24-17(12)26(20(25)29)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,22,23,24)
InChIKeyBEPNSHKJHDJSFX-UHFFFAOYSA-N
XLogP2.28
TPSA134.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 141457620) is 7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione is COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc2c(=O)n(C)c(=O)n(-c3ccccc3)c2n1.
What is the InChIKey of 7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is BEPNSHKJHDJSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6O5/c1-25-18(28)12-10-22-19(23-14-9-15(27(30)31)13(21)8-16(14)32-2)24-17(12)26(20(25)29)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,22,23,24).
What are the key properties of 7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 438.38 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 141457620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).