2-[4-(dimethylamino)-6-ethyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C25H25F3N4O3 — CID 46908751

IUPAC2-[4-(dimethylamino)-6-ethyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCCc1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O
InChIInChI=1S/C25H25F3N4O3/c1-4-20-19(14-22(33)34)23(32(2)3)31-21(30-20)13-15-5-11-18(12-6-15)29-24(35)16-7-9-17(10-8-16)25(26,27)28/h5-12H,4,13-14H2,1-3H3,(H,29,35)(H,33,34)
InChIKeyPVUSLECUHKYKFI-UHFFFAOYSA-N
MW486.49 g/mol
LogP4.59
Rot. Bonds8

About 2-[4-(dimethylamino)-6-ethyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-(dimethylamino)-6-ethyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 46908751) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-6-ethyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-6-ethyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID46908751
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name2-[4-(dimethylamino)-6-ethyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCCc1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O
InChIInChI=1S/C25H25F3N4O3/c1-4-20-19(14-22(33)34)23(32(2)3)31-21(30-20)13-15-5-11-18(12-6-15)29-24(35)16-7-9-17(10-8-16)25(26,27)28/h5-12H,4,13-14H2,1-3H3,(H,29,35)(H,33,34)
InChIKeyPVUSLECUHKYKFI-UHFFFAOYSA-N
XLogP4.59
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(dimethylamino)-6-ethyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid with MolForge

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Related Compounds

Bi-671800
CID 45270144
CRTh2 antagonist 2
CID 9826188
4-(5-Allyl-6-methyl-2-p-tolylpyrimidin-4-ylamino)benzoic acid
CID 54586991
N-(4-{[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino}phenyl)-4-fluorobenzamide
CID 27478344
N-(4-{[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino}phenyl)-3-fluorobenzamide
CID 27478428
3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527819
2-(4-(5-Allyl-6-methyl-2-p-tolylpyrimidin-4-ylamino)phenyl)acetic acid
CID 54580135
2-[4-[(5-oxo-2-phenyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 72697150
N-benzyl-4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]benzamide
CID 145984837
2-[4-[[2-[2-Fluoro-6-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 118341353
2-[4-[[2-(2,6-Difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 118341370
(2R)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid
CID 118341397

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-6-ethyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-(dimethylamino)-6-ethyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 46908751) is 2-[4-(dimethylamino)-6-ethyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-6-ethyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(dimethylamino)-6-ethyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CCc1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O.
What is the InChIKey of 2-[4-(dimethylamino)-6-ethyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is PVUSLECUHKYKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-4-20-19(14-22(33)34)23(32(2)3)31-21(30-20)13-15-5-11-18(12-6-15)29-24(35)16-7-9-17(10-8-16)25(26,27)28/h5-12H,4,13-14H2,1-3H3,(H,29,35)(H,33,34).
What are the key properties of 2-[4-(dimethylamino)-6-ethyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-(dimethylamino)-6-ethyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 486.49 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-6-ethyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 46908751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).