2-[3-[2-[(2S)-3-hydroxy-2-methylpropyl]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone

C27H29F3N4O2 — CID 147973543

IUPAC2-[3-[2-[(2S)-3-hydroxy-2-methylpropyl]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(C[C@H](C)CO)nc2N(C)C1
InChIInChI=1S/C27H29F3N4O2/c1-17(15-35)9-25-31-13-21-14-34(16-33(3)26(21)32-25)23-10-19(8-7-18(23)2)11-24(36)20-5-4-6-22(12-20)27(28,29)30/h4-8,10,12-13,17,35H,9,11,14-16H2,1-3H3/t17-/m0/s1
InChIKeyIRVFHRYCEWLCNS-KRWDZBQOSA-N
MW498.55 g/mol
LogP4.81
Rot. Bonds7

About 2-[3-[2-[(2S)-3-hydroxy-2-methylpropyl]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone

2-[3-[2-[(2S)-3-hydroxy-2-methylpropyl]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 147973543) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-[3-[2-[(2S)-3-hydroxy-2-methylpropyl]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-[2-[(2S)-3-hydroxy-2-methylpropyl]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID147973543
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC Name2-[3-[2-[(2S)-3-hydroxy-2-methylpropyl]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(C[C@H](C)CO)nc2N(C)C1
InChIInChI=1S/C27H29F3N4O2/c1-17(15-35)9-25-31-13-21-14-34(16-33(3)26(21)32-25)23-10-19(8-7-18(23)2)11-24(36)20-5-4-6-22(12-20)27(28,29)30/h4-8,10,12-13,17,35H,9,11,14-16H2,1-3H3/t17-/m0/s1
InChIKeyIRVFHRYCEWLCNS-KRWDZBQOSA-N
XLogP4.81
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[2-[(2S)-3-hydroxy-2-methylpropyl]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

N-[3-[2-(1-hydroxypropan-2-ylamino)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 140862272
4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 158459326
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
N-[3-[8-cyclopropyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 122640308
2-[3-[3-(2-hydroxyethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 149114250
N-[4-methyl-3-[1-methyl-7-(3-methylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 143371931
N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11444179
1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide
CID 157163319
2-(5-fluoro-2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 105373149
2-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159771543
1-[4-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methyl-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 147862763
1-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 63411308

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(2S)-3-hydroxy-2-methylpropyl]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[3-[2-[(2S)-3-hydroxy-2-methylpropyl]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone (CID 147973543) is 2-[3-[2-[(2S)-3-hydroxy-2-methylpropyl]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[3-[2-[(2S)-3-hydroxy-2-methylpropyl]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[3-[2-[(2S)-3-hydroxy-2-methylpropyl]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(C[C@H](C)CO)nc2N(C)C1.
What is the InChIKey of 2-[3-[2-[(2S)-3-hydroxy-2-methylpropyl]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is IRVFHRYCEWLCNS-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-17(15-35)9-25-31-13-21-14-34(16-33(3)26(21)32-25)23-10-19(8-7-18(23)2)11-24(36)20-5-4-6-22(12-20)27(28,29)30/h4-8,10,12-13,17,35H,9,11,14-16H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[3-[2-[(2S)-3-hydroxy-2-methylpropyl]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
2-[3-[2-[(2S)-3-hydroxy-2-methylpropyl]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 498.55 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(2S)-3-hydroxy-2-methylpropyl]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 147973543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).