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

C23H19F6N4O3+ — CID 5076697

IUPAC7-(4-methoxyphenyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESCOc1ccc(C2=[NH+]C(C(F)(F)F)(C(F)(F)F)c3c(n(CCc4ccccc4)c(=O)[nH]c3=O)N2)cc1
InChIInChI=1S/C23H18F6N4O3/c1-36-15-9-7-14(8-10-15)17-30-18-16(21(32-17,22(24,25)26)23(27,28)29)19(34)31-20(35)33(18)12-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,30,32)(H,31,34,35)/p+1
InChIKeyTZXHTUOZLMKFKJ-UHFFFAOYSA-O
MW513.42 g/mol
LogP2.06
Rot. Bonds5

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

7-(4-methoxyphenyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (PubChem CID 5076697) has the molecular formula C23H19F6N4O3+ and a molecular weight of 513.42 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
PubChem CID5076697
Molecular FormulaC23H19F6N4O3+
Molecular Weight513.42 g/mol
Exact Mass513.14
IUPAC Name7-(4-methoxyphenyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESCOc1ccc(C2=[NH+]C(C(F)(F)F)(C(F)(F)F)c3c(n(CCc4ccccc4)c(=O)[nH]c3=O)N2)cc1
InChIInChI=1S/C23H18F6N4O3/c1-36-15-9-7-14(8-10-15)17-30-18-16(21(32-17,22(24,25)26)23(27,28)29)19(34)31-20(35)33(18)12-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,30,32)(H,31,34,35)/p+1
InChIKeyTZXHTUOZLMKFKJ-UHFFFAOYSA-O
XLogP2.06
TPSA90.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(5R)-2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 98153226
7-(2-methylpropyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 22332742
2-chloro-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 86809362
1-(furan-2-ylmethyl)-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 2304540
1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-4,7-dione
CID 2971906
N-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide
CID 98058872
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione
CID 2962325
2-fluoro-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 3363443
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
CID 3369570
6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-5-[(1R)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 29146308
7-(2-hydroxy-4-methoxyphenyl)-1-(2-phenylethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 146048739

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The IUPAC name of 7-(4-methoxyphenyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (CID 5076697) is 7-(4-methoxyphenyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.
What is the SMILES notation for 7-(4-methoxyphenyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The canonical SMILES for 7-(4-methoxyphenyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is COc1ccc(C2=[NH+]C(C(F)(F)F)(C(F)(F)F)c3c(n(CCc4ccccc4)c(=O)[nH]c3=O)N2)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The InChIKey is TZXHTUOZLMKFKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18F6N4O3/c1-36-15-9-7-14(8-10-15)17-30-18-16(21(32-17,22(24,25)26)23(27,28)29)19(34)31-20(35)33(18)12-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,30,32)(H,31,34,35)/p+1.
What are the key properties of 7-(4-methoxyphenyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
7-(4-methoxyphenyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione has a molecular weight of 513.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is sourced from PubChem (CID 5076697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).