1-benzyl-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

C23H18F6N4O2 — CID 1392100

IUPAC1-benzyl-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(CCc1ccccc1)N2
InChIInChI=1S/C23H18F6N4O2/c24-22(25,26)21(23(27,28)29)17-18(30-16(32-21)12-11-14-7-3-1-4-8-14)33(20(35)31-19(17)34)13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,30,32)(H,31,34,35)
InChIKeyTUCQDIDEGSTSNS-UHFFFAOYSA-N
MW496.41 g/mol
LogP4.36
Rot. Bonds5

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

1-benzyl-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 1392100) has the molecular formula C23H18F6N4O2 and a molecular weight of 496.41 g/mol. Its IUPAC name is 1-benzyl-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID1392100
Molecular FormulaC23H18F6N4O2
Molecular Weight496.41 g/mol
Exact Mass496.13
IUPAC Name1-benzyl-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(CCc1ccccc1)N2
InChIInChI=1S/C23H18F6N4O2/c24-22(25,26)21(23(27,28)29)17-18(30-16(32-21)12-11-14-7-3-1-4-8-14)33(20(35)31-19(17)34)13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,30,32)(H,31,34,35)
InChIKeyTUCQDIDEGSTSNS-UHFFFAOYSA-N
XLogP4.36
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 1392100) is 1-benzyl-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(CCc1ccccc1)N2.
What is the InChIKey of 1-benzyl-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is TUCQDIDEGSTSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N4O2/c24-22(25,26)21(23(27,28)29)17-18(30-16(32-21)12-11-14-7-3-1-4-8-14)33(20(35)31-19(17)34)13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,30,32)(H,31,34,35).
What are the key properties of 1-benzyl-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
1-benzyl-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 496.41 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 1392100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).