N-[3-[4-ethyl-7-(ethylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

C25H23F3N6O3 — CID 68803739

IUPACN-[3-[4-ethyl-7-(ethylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCCNc1ncc2c(CC)n(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cc(OC)c3)c(=O)nc2n1
InChIInChI=1S/C25H23F3N6O3/c1-4-20-19-13-30-23(29-5-2)32-21(19)33-24(36)34(20)17-10-16(11-18(12-17)37-3)31-22(35)14-7-6-8-15(9-14)25(26,27)28/h6-13H,4-5H2,1-3H3,(H,31,35)(H,29,32,33,36)
InChIKeyCWXZGTVGRGNKAK-UHFFFAOYSA-N
MW512.49 g/mol
LogP4.45
Rot. Bonds7

About N-[3-[4-ethyl-7-(ethylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

N-[3-[4-ethyl-7-(ethylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 68803739) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[3-[4-ethyl-7-(ethylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[4-ethyl-7-(ethylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID68803739
Molecular FormulaC25H23F3N6O3
Molecular Weight512.49 g/mol
Exact Mass512.18
IUPAC NameN-[3-[4-ethyl-7-(ethylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCCNc1ncc2c(CC)n(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cc(OC)c3)c(=O)nc2n1
InChIInChI=1S/C25H23F3N6O3/c1-4-20-19-13-30-23(29-5-2)32-21(19)33-24(36)34(20)17-10-16(11-18(12-17)37-3)31-22(35)14-7-6-8-15(9-14)25(26,27)28/h6-13H,4-5H2,1-3H3,(H,31,35)(H,29,32,33,36)
InChIKeyCWXZGTVGRGNKAK-UHFFFAOYSA-N
XLogP4.45
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[7-[3-(diethylamino)propylamino]-4-ethyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 68804864
N-[3-[7-[3-(diethylamino)propylamino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 59711867
1-[4-chloro-5-[4-ethyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68984349
N-(3-amino-5-methoxyphenyl)-3-(trifluoromethyl)benzamide
CID 69057355
N-[3-[7-[4-[2-(diethylamino)ethoxy]anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 68804892
N-[3-[7-(3-aminoanilino)-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 68804822
N-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 68819889
N-[3-[7-[3-(methanesulfonamido)anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 68806552
N-[3-[1-ethyl-7-(N-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 91521239
N-(5-methoxy-3-pyridinyl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68845366
N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857423
N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90456804

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-ethyl-7-(ethylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[4-ethyl-7-(ethylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (CID 68803739) is N-[3-[4-ethyl-7-(ethylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[4-ethyl-7-(ethylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[4-ethyl-7-(ethylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is CCNc1ncc2c(CC)n(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cc(OC)c3)c(=O)nc2n1.
What is the InChIKey of N-[3-[4-ethyl-7-(ethylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CWXZGTVGRGNKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c1-4-20-19-13-30-23(29-5-2)32-21(19)33-24(36)34(20)17-10-16(11-18(12-17)37-3)31-22(35)14-7-6-8-15(9-14)25(26,27)28/h6-13H,4-5H2,1-3H3,(H,31,35)(H,29,32,33,36).
What are the key properties of N-[3-[4-ethyl-7-(ethylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[4-ethyl-7-(ethylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 512.49 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-ethyl-7-(ethylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68803739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).