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

C20H19F4N3O4 — CID 163365532

IUPAC2-[5-(1,3-dioxol-2-yl)-6-[[(1S)-2-fluoro-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrimidin-4-yl]acetic acid
SMILESCc1nc(CC(=O)O)c(C2OC=CO2)c(N[C@H](CF)c2cccc(C(F)(F)F)c2C)n1
InChIInChI=1S/C20H19F4N3O4/c1-10-12(4-3-5-13(10)20(22,23)24)15(9-21)27-18-17(19-30-6-7-31-19)14(8-16(28)29)25-11(2)26-18/h3-7,15,19H,8-9H2,1-2H3,(H,28,29)(H,25,26,27)/t15-/m1/s1
InChIKeyLBWYRUUVWVYMCD-OAHLLOKOSA-N
MW441.38 g/mol
LogP4.38
Rot. Bonds7

About 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

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 (PubChem CID 163365532) has the molecular formula C20H19F4N3O4 and a molecular weight of 441.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[5-(1,3-dioxol-2-yl)-6-[[(1S)-2-fluoro-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrimidin-4-yl]acetic acid
PubChem CID163365532
Molecular FormulaC20H19F4N3O4
Molecular Weight441.38 g/mol
Exact Mass441.13
IUPAC Name2-[5-(1,3-dioxol-2-yl)-6-[[(1S)-2-fluoro-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrimidin-4-yl]acetic acid
SMILESCc1nc(CC(=O)O)c(C2OC=CO2)c(N[C@H](CF)c2cccc(C(F)(F)F)c2C)n1
InChIInChI=1S/C20H19F4N3O4/c1-10-12(4-3-5-13(10)20(22,23)24)15(9-21)27-18-17(19-30-6-7-31-19)14(8-16(28)29)25-11(2)26-18/h3-7,15,19H,8-9H2,1-2H3,(H,28,29)(H,25,26,27)/t15-/m1/s1
InChIKeyLBWYRUUVWVYMCD-OAHLLOKOSA-N
XLogP4.38
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid
CID 175275034
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-[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
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
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-[[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-[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
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-[[5-formyl-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid
CID 175275004
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide
CID 138750515
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(4-methyloxan-4-yl)acetamide
CID 138750965

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(CC(=O)O)c(C2OC=CO2)c(N[C@H](CF)c2cccc(C(F)(F)F)c2C)n1.
What is the InChIKey of 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?
The InChIKey is LBWYRUUVWVYMCD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19F4N3O4/c1-10-12(4-3-5-13(10)20(22,23)24)15(9-21)27-18-17(19-30-6-7-31-19)14(8-16(28)29)25-11(2)26-18/h3-7,15,19H,8-9H2,1-2H3,(H,28,29)(H,25,26,27)/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 441.38 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163365532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).