2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid

C21H20F3N3O4 — CID 175275034

IUPAC2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid
SMILESC#CC(Nc1nc(C)nc(CC(=O)O)c1C1OCCO1)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C21H20F3N3O4/c1-4-15(13-6-5-7-14(11(13)2)21(22,23)24)27-19-18(20-30-8-9-31-20)16(10-17(28)29)25-12(3)26-19/h1,5-7,15,20H,8-10H2,2-3H3,(H,28,29)(H,25,26,27)
InChIKeyIZOBNASHXIFKSW-UHFFFAOYSA-N
MW435.40 g/mol
LogP3.57
Rot. Bonds6

About 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid

2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid (PubChem CID 175275034) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid
PubChem CID175275034
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Name2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid
SMILESC#CC(Nc1nc(C)nc(CC(=O)O)c1C1OCCO1)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C21H20F3N3O4/c1-4-15(13-6-5-7-14(11(13)2)21(22,23)24)27-19-18(20-30-8-9-31-20)16(10-17(28)29)25-12(3)26-19/h1,5-7,15,20H,8-10H2,2-3H3,(H,28,29)(H,25,26,27)
InChIKeyIZOBNASHXIFKSW-UHFFFAOYSA-N
XLogP3.57
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(1,3-dioxol-2-yl)-6-[[(1S)-2-fluoro-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrimidin-4-yl]acetic acid
CID 163365532
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 138750721
2-[5-(1,3-dioxolan-2-yl)-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]propanedioic acid
CID 174240778
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
2-[6-[[(R)-cyclopropyl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 175274961
5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid
CID 175274968
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide
CID 165386617
2-[[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid
CID 175275113
2-[6-[[(R)-cyclopropyl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 175275130
methyl 2-[5-(1,3-dioxol-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate
CID 163365514
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide
CID 155743801
2-[6-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 155431534

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid?
The IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid (CID 175275034) is 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid?
The canonical SMILES for 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid is C#CC(Nc1nc(C)nc(CC(=O)O)c1C1OCCO1)c1cccc(C(F)(F)F)c1C.
What is the InChIKey of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid?
The InChIKey is IZOBNASHXIFKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-4-15(13-6-5-7-14(11(13)2)21(22,23)24)27-19-18(20-30-8-9-31-20)16(10-17(28)29)25-12(3)26-19/h1,5-7,15,20H,8-10H2,2-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid?
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid has a molecular weight of 435.40 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid is sourced from PubChem (CID 175275034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).