2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrimidin-4-yl]propanedioic acid

C21H18F3N3O6 — CID 174240776

IUPAC2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrimidin-4-yl]propanedioic acid
SMILESC#C[C@@H](Nc1ncnc(C(C(=O)O)C(=O)O)c1C1OCCO1)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C21H18F3N3O6/c1-3-13(11-5-4-6-12(10(11)2)21(22,23)24)27-17-14(20-32-7-8-33-20)16(25-9-26-17)15(18(28)29)19(30)31/h1,4-6,9,13,15,20H,7-8H2,2H3,(H,28,29)(H,30,31)(H,25,26,27)/t13-/m1/s1
InChIKeyCAXGJHBBUKLCNK-CYBMUJFWSA-N
MW465.38 g/mol
LogP2.89
Rot. Bonds7

About 2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrimidin-4-yl]propanedioic acid

2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrimidin-4-yl]propanedioic acid (PubChem CID 174240776) has the molecular formula C21H18F3N3O6 and a molecular weight of 465.38 g/mol. Its IUPAC name is 2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrimidin-4-yl]propanedioic acid.

Molecular Properties

Compound Name2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrimidin-4-yl]propanedioic acid
PubChem CID174240776
Molecular FormulaC21H18F3N3O6
Molecular Weight465.38 g/mol
Exact Mass465.11
IUPAC Name2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrimidin-4-yl]propanedioic acid
SMILESC#C[C@@H](Nc1ncnc(C(C(=O)O)C(=O)O)c1C1OCCO1)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C21H18F3N3O6/c1-3-13(11-5-4-6-12(10(11)2)21(22,23)24)27-17-14(20-32-7-8-33-20)16(25-9-26-17)15(18(28)29)19(30)31/h1,4-6,9,13,15,20H,7-8H2,2H3,(H,28,29)(H,30,31)(H,25,26,27)/t13-/m1/s1
InChIKeyCAXGJHBBUKLCNK-CYBMUJFWSA-N
XLogP2.89
TPSA130.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate
CID 138750516
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide
CID 138750518
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]acetamide
CID 138750526
methyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate
CID 138750651
methyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate
CID 138750659
methyl 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate
CID 138750667
methyl 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate
CID 138750669
methyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate
CID 138750670
dimethyl 2-[6-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoropropanedioate
CID 138750673
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(oxan-4-yl)acetamide
CID 138750675
2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(4-fluorobut-1-en-2-yl)acetamide
CID 138750684
methyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate
CID 138750691

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrimidin-4-yl]propanedioic acid?
The IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrimidin-4-yl]propanedioic acid (CID 174240776) is 2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrimidin-4-yl]propanedioic acid.
What is the SMILES notation for 2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrimidin-4-yl]propanedioic acid?
The canonical SMILES for 2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrimidin-4-yl]propanedioic acid is C#C[C@@H](Nc1ncnc(C(C(=O)O)C(=O)O)c1C1OCCO1)c1cccc(C(F)(F)F)c1C.
What is the InChIKey of 2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrimidin-4-yl]propanedioic acid?
The InChIKey is CAXGJHBBUKLCNK-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18F3N3O6/c1-3-13(11-5-4-6-12(10(11)2)21(22,23)24)27-17-14(20-32-7-8-33-20)16(25-9-26-17)15(18(28)29)19(30)31/h1,4-6,9,13,15,20H,7-8H2,2H3,(H,28,29)(H,30,31)(H,25,26,27)/t13-/m1/s1.
What are the key properties of 2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrimidin-4-yl]propanedioic acid?
2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrimidin-4-yl]propanedioic acid has a molecular weight of 465.38 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrimidin-4-yl]propanedioic acid is sourced from PubChem (CID 174240776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).