2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C20H15F2N5O3 — CID 53333322

IUPAC2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCOc1ccccc1-n1c(=O)[nH]c2nc(NCc3cc(F)cc(F)c3)ncc2c1=O
InChIInChI=1S/C20H15F2N5O3/c1-30-16-5-3-2-4-15(16)27-18(28)14-10-24-19(25-17(14)26-20(27)29)23-9-11-6-12(21)8-13(22)7-11/h2-8,10H,9H2,1H3,(H2,23,24,25,26,29)
InChIKeyPODJPAIGPJALPK-UHFFFAOYSA-N
MW411.37 g/mol
LogP2.37
Rot. Bonds5

About 2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 53333322) has the molecular formula C20H15F2N5O3 and a molecular weight of 411.37 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID53333322
Molecular FormulaC20H15F2N5O3
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCOc1ccccc1-n1c(=O)[nH]c2nc(NCc3cc(F)cc(F)c3)ncc2c1=O
InChIInChI=1S/C20H15F2N5O3/c1-30-16-5-3-2-4-15(16)27-18(28)14-10-24-19(25-17(14)26-20(27)29)23-9-11-6-12(21)8-13(22)7-11/h2-8,10H,9H2,1H3,(H2,23,24,25,26,29)
InChIKeyPODJPAIGPJALPK-UHFFFAOYSA-N
XLogP2.37
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 53333322) is 2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is COc1ccccc1-n1c(=O)[nH]c2nc(NCc3cc(F)cc(F)c3)ncc2c1=O.
What is the InChIKey of 2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is PODJPAIGPJALPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O3/c1-30-16-5-3-2-4-15(16)27-18(28)14-10-24-19(25-17(14)26-20(27)29)23-9-11-6-12(21)8-13(22)7-11/h2-8,10H,9H2,1H3,(H2,23,24,25,26,29).
What are the key properties of 2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 411.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53333322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).