1-(furan-2-ylmethyl)-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

C21H17F6N4O3+ — CID 2304540

IUPAC1-(furan-2-ylmethyl)-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)[NH+]=C(CCc1ccccc1)N2
InChIInChI=1S/C21H16F6N4O3/c22-20(23,24)19(21(25,26)27)15-16(28-14(30-19)9-8-12-5-2-1-3-6-12)31(18(33)29-17(15)32)11-13-7-4-10-34-13/h1-7,10H,8-9,11H2,(H,28,30)(H,29,32,33)/p+1
InChIKeyBULKAXQESNZYGS-UHFFFAOYSA-O
MW487.38 g/mol
LogP2.04
Rot. Bonds5

About 1-(furan-2-ylmethyl)-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

1-(furan-2-ylmethyl)-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (PubChem CID 2304540) has the molecular formula C21H17F6N4O3+ and a molecular weight of 487.38 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
PubChem CID2304540
Molecular FormulaC21H17F6N4O3+
Molecular Weight487.38 g/mol
Exact Mass487.12
IUPAC Name1-(furan-2-ylmethyl)-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)[NH+]=C(CCc1ccccc1)N2
InChIInChI=1S/C21H16F6N4O3/c22-20(23,24)19(21(25,26)27)15-16(28-14(30-19)9-8-12-5-2-1-3-6-12)31(18(33)29-17(15)32)11-13-7-4-10-34-13/h1-7,10H,8-9,11H2,(H,28,30)(H,29,32,33)/p+1
InChIKeyBULKAXQESNZYGS-UHFFFAOYSA-O
XLogP2.04
TPSA94.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 3919067
N-[(5R)-1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]furan-2-carboxamide
CID 41025187
1-benzyl-7-pyridin-2-yl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 4302118
N-[(5S)-1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
CID 25287700
1-benzyl-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 1392100
7-(4-methoxyphenyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 5076697
2-chloro-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 86809362
N-[(3R)-4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide
CID 29055806
3-(furan-2-ylmethyl)-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117261441
N-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide
CID 2217217
2-(2,2-difluoro-3-phenylpropyl)furan
CID 177407030
4-[[[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]benzoic acid
CID 137144723

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The IUPAC name of 1-(furan-2-ylmethyl)-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (CID 2304540) is 1-(furan-2-ylmethyl)-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.
What is the SMILES notation for 1-(furan-2-ylmethyl)-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The canonical SMILES for 1-(furan-2-ylmethyl)-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)[NH+]=C(CCc1ccccc1)N2.
What is the InChIKey of 1-(furan-2-ylmethyl)-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The InChIKey is BULKAXQESNZYGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16F6N4O3/c22-20(23,24)19(21(25,26)27)15-16(28-14(30-19)9-8-12-5-2-1-3-6-12)31(18(33)29-17(15)32)11-13-7-4-10-34-13/h1-7,10H,8-9,11H2,(H,28,30)(H,29,32,33)/p+1.
What are the key properties of 1-(furan-2-ylmethyl)-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
1-(furan-2-ylmethyl)-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione has a molecular weight of 487.38 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is sourced from PubChem (CID 2304540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).