7-(furan-2-yl)-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

C17H10F6N4O4 — CID 662395

IUPAC7-(furan-2-yl)-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccco1)N2
InChIInChI=1S/C17H10F6N4O4/c18-16(19,20)15(17(21,22)23)10-12(24-11(26-15)9-4-2-6-31-9)27(14(29)25-13(10)28)7-8-3-1-5-30-8/h1-6H,7H2,(H,24,26)(H,25,28,29)
InChIKeyZLMFUIKHFUEXJC-UHFFFAOYSA-N
MW448.28 g/mol
LogP2.96
Rot. Bonds3

About 7-(furan-2-yl)-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

7-(furan-2-yl)-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 662395) has the molecular formula C17H10F6N4O4 and a molecular weight of 448.28 g/mol. Its IUPAC name is 7-(furan-2-yl)-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(furan-2-yl)-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID662395
Molecular FormulaC17H10F6N4O4
Molecular Weight448.28 g/mol
Exact Mass448.06
IUPAC Name7-(furan-2-yl)-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccco1)N2
InChIInChI=1S/C17H10F6N4O4/c18-16(19,20)15(17(21,22)23)10-12(24-11(26-15)9-4-2-6-31-9)27(14(29)25-13(10)28)7-8-3-1-5-30-8/h1-6H,7H2,(H,24,26)(H,25,28,29)
InChIKeyZLMFUIKHFUEXJC-UHFFFAOYSA-N
XLogP2.96
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-yl)-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(furan-2-yl)-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 662395) is 7-(furan-2-yl)-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(furan-2-yl)-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(furan-2-yl)-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccco1)N2.
What is the InChIKey of 7-(furan-2-yl)-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is ZLMFUIKHFUEXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N4O4/c18-16(19,20)15(17(21,22)23)10-12(24-11(26-15)9-4-2-6-31-9)27(14(29)25-13(10)28)7-8-3-1-5-30-8/h1-6H,7H2,(H,24,26)(H,25,28,29).
What are the key properties of 7-(furan-2-yl)-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
7-(furan-2-yl)-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 448.28 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-yl)-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 662395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).