1-phenyl-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7-trione

C14H8F6N4O3 — CID 1256172

IUPAC1-phenyl-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESO=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)C(C(F)(F)F)(C(F)(F)F)N1
InChIInChI=1S/C14H8F6N4O3/c15-13(16,17)12(14(18,19)20)7-8(21-10(26)23-12)24(11(27)22-9(7)25)6-4-2-1-3-5-6/h1-5H,(H2,21,23,26)(H,22,25,27)
InChIKeySKYDCFJLHBKZCB-UHFFFAOYSA-N
MW394.23 g/mol
LogP1.98
Rot. Bonds1

About 1-phenyl-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7-trione

1-phenyl-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 1256172) has the molecular formula C14H8F6N4O3 and a molecular weight of 394.23 g/mol. Its IUPAC name is 1-phenyl-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1-phenyl-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID1256172
Molecular FormulaC14H8F6N4O3
Molecular Weight394.23 g/mol
Exact Mass394.05
IUPAC Name1-phenyl-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESO=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)C(C(F)(F)F)(C(F)(F)F)N1
InChIInChI=1S/C14H8F6N4O3/c15-13(16,17)12(14(18,19)20)7-8(21-10(26)23-12)24(11(27)22-9(7)25)6-4-2-1-3-5-6/h1-5H,(H2,21,23,26)(H,22,25,27)
InChIKeySKYDCFJLHBKZCB-UHFFFAOYSA-N
XLogP1.98
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1-phenyl-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 1256172) is 1-phenyl-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 1-phenyl-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1-phenyl-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7-trione is O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)C(C(F)(F)F)(C(F)(F)F)N1.
What is the InChIKey of 1-phenyl-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is SKYDCFJLHBKZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N4O3/c15-13(16,17)12(14(18,19)20)7-8(21-10(26)23-12)24(11(27)22-9(7)25)6-4-2-1-3-5-6/h1-5H,(H2,21,23,26)(H,22,25,27).
What are the key properties of 1-phenyl-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7-trione?
1-phenyl-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 394.23 g/mol, XLogP of 1.98, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 1256172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).