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

C21H17F2N5O2 — CID 53333245

IUPAC2-[(2,4-difluorophenyl)methylamino]-6-(4-ethylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCCc1ccc(-n2c(=O)[nH]c3nc(NCc4ccc(F)cc4F)ncc3c2=O)cc1
InChIInChI=1S/C21H17F2N5O2/c1-2-12-3-7-15(8-4-12)28-19(29)16-11-25-20(26-18(16)27-21(28)30)24-10-13-5-6-14(22)9-17(13)23/h3-9,11H,2,10H2,1H3,(H2,24,25,26,27,30)
InChIKeyFUTGSRYIYUNGOR-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.92
Rot. Bonds5

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

2-[(2,4-difluorophenyl)methylamino]-6-(4-ethylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 53333245) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methylamino]-6-(4-ethylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methylamino]-6-(4-ethylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID53333245
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name2-[(2,4-difluorophenyl)methylamino]-6-(4-ethylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCCc1ccc(-n2c(=O)[nH]c3nc(NCc4ccc(F)cc4F)ncc3c2=O)cc1
InChIInChI=1S/C21H17F2N5O2/c1-2-12-3-7-15(8-4-12)28-19(29)16-11-25-20(26-18(16)27-21(28)30)24-10-13-5-6-14(22)9-17(13)23/h3-9,11H,2,10H2,1H3,(H2,24,25,26,27,30)
InChIKeyFUTGSRYIYUNGOR-UHFFFAOYSA-N
XLogP2.92
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methylamino]-6-(4-ethylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 2-[(2,4-difluorophenyl)methylamino]-6-(4-ethylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 53333245) is 2-[(2,4-difluorophenyl)methylamino]-6-(4-ethylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methylamino]-6-(4-ethylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 2-[(2,4-difluorophenyl)methylamino]-6-(4-ethylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is CCc1ccc(-n2c(=O)[nH]c3nc(NCc4ccc(F)cc4F)ncc3c2=O)cc1.
What is the InChIKey of 2-[(2,4-difluorophenyl)methylamino]-6-(4-ethylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is FUTGSRYIYUNGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c1-2-12-3-7-15(8-4-12)28-19(29)16-11-25-20(26-18(16)27-21(28)30)24-10-13-5-6-14(22)9-17(13)23/h3-9,11H,2,10H2,1H3,(H2,24,25,26,27,30).
What are the key properties of 2-[(2,4-difluorophenyl)methylamino]-6-(4-ethylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
2-[(2,4-difluorophenyl)methylamino]-6-(4-ethylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 409.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methylamino]-6-(4-ethylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53333245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).