2-[(2-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C20H16FN5O3 — CID 53333319

IUPAC2-[(2-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCOc1ccccc1-n1c(=O)[nH]c2nc(NCc3ccccc3F)ncc2c1=O
InChIInChI=1S/C20H16FN5O3/c1-29-16-9-5-4-8-15(16)26-18(27)13-11-23-19(24-17(13)25-20(26)28)22-10-12-6-2-3-7-14(12)21/h2-9,11H,10H2,1H3,(H2,22,23,24,25,28)
InChIKeyMFAPVGNRNQIKEJ-UHFFFAOYSA-N
MW393.38 g/mol
LogP2.23
Rot. Bonds5

About 2-[(2-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

2-[(2-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 53333319) has the molecular formula C20H16FN5O3 and a molecular weight of 393.38 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID53333319
Molecular FormulaC20H16FN5O3
Molecular Weight393.38 g/mol
Exact Mass393.12
IUPAC Name2-[(2-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCOc1ccccc1-n1c(=O)[nH]c2nc(NCc3ccccc3F)ncc2c1=O
InChIInChI=1S/C20H16FN5O3/c1-29-16-9-5-4-8-15(16)26-18(27)13-11-23-19(24-17(13)25-20(26)28)22-10-12-6-2-3-7-14(12)21/h2-9,11H,10H2,1H3,(H2,22,23,24,25,28)
InChIKeyMFAPVGNRNQIKEJ-UHFFFAOYSA-N
XLogP2.23
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 2-[(2-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 53333319) is 2-[(2-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 2-[(2-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 2-[(2-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is COc1ccccc1-n1c(=O)[nH]c2nc(NCc3ccccc3F)ncc2c1=O.
What is the InChIKey of 2-[(2-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is MFAPVGNRNQIKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3/c1-29-16-9-5-4-8-15(16)26-18(27)13-11-23-19(24-17(13)25-20(26)28)22-10-12-6-2-3-7-14(12)21/h2-9,11H,10H2,1H3,(H2,22,23,24,25,28).
What are the key properties of 2-[(2-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
2-[(2-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 393.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53333319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).