3-[2-(2,6-dimethoxyphenyl)pyrimidin-5-yl]-2-[[2-(dimethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid

C23H25F3N6O4 — CID 10300931

IUPAC3-[2-(2,6-dimethoxyphenyl)pyrimidin-5-yl]-2-[[2-(dimethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid
SMILESCOc1cccc(OC)c1-c1ncc(CC(Nc2nc(N(C)C)ncc2CC(F)(F)F)C(=O)O)cn1
InChIInChI=1S/C23H25F3N6O4/c1-32(2)22-29-12-14(9-23(24,25)26)19(31-22)30-15(21(33)34)8-13-10-27-20(28-11-13)18-16(35-3)6-5-7-17(18)36-4/h5-7,10-12,15H,8-9H2,1-4H3,(H,33,34)(H,29,30,31)
InChIKeyAJBMVJYMQNAJKX-UHFFFAOYSA-N
MW506.49 g/mol
LogP3.23
Rot. Bonds10

About 3-[2-(2,6-dimethoxyphenyl)pyrimidin-5-yl]-2-[[2-(dimethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid

3-[2-(2,6-dimethoxyphenyl)pyrimidin-5-yl]-2-[[2-(dimethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 10300931) has the molecular formula C23H25F3N6O4 and a molecular weight of 506.49 g/mol. Its IUPAC name is 3-[2-(2,6-dimethoxyphenyl)pyrimidin-5-yl]-2-[[2-(dimethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,6-dimethoxyphenyl)pyrimidin-5-yl]-2-[[2-(dimethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid
PubChem CID10300931
Molecular FormulaC23H25F3N6O4
Molecular Weight506.49 g/mol
Exact Mass506.19
IUPAC Name3-[2-(2,6-dimethoxyphenyl)pyrimidin-5-yl]-2-[[2-(dimethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid
SMILESCOc1cccc(OC)c1-c1ncc(CC(Nc2nc(N(C)C)ncc2CC(F)(F)F)C(=O)O)cn1
InChIInChI=1S/C23H25F3N6O4/c1-32(2)22-29-12-14(9-23(24,25)26)19(31-22)30-15(21(33)34)8-13-10-27-20(28-11-13)18-16(35-3)6-5-7-17(18)36-4/h5-7,10-12,15H,8-9H2,1-4H3,(H,33,34)(H,29,30,31)
InChIKeyAJBMVJYMQNAJKX-UHFFFAOYSA-N
XLogP3.23
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dimethoxyphenyl)pyrimidin-5-yl]-2-[[2-(dimethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[2-(2,6-dimethoxyphenyl)pyrimidin-5-yl]-2-[[2-(dimethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid (CID 10300931) is 3-[2-(2,6-dimethoxyphenyl)pyrimidin-5-yl]-2-[[2-(dimethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[2-(2,6-dimethoxyphenyl)pyrimidin-5-yl]-2-[[2-(dimethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[2-(2,6-dimethoxyphenyl)pyrimidin-5-yl]-2-[[2-(dimethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid is COc1cccc(OC)c1-c1ncc(CC(Nc2nc(N(C)C)ncc2CC(F)(F)F)C(=O)O)cn1.
What is the InChIKey of 3-[2-(2,6-dimethoxyphenyl)pyrimidin-5-yl]-2-[[2-(dimethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is AJBMVJYMQNAJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O4/c1-32(2)22-29-12-14(9-23(24,25)26)19(31-22)30-15(21(33)34)8-13-10-27-20(28-11-13)18-16(35-3)6-5-7-17(18)36-4/h5-7,10-12,15H,8-9H2,1-4H3,(H,33,34)(H,29,30,31).
What are the key properties of 3-[2-(2,6-dimethoxyphenyl)pyrimidin-5-yl]-2-[[2-(dimethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid?
3-[2-(2,6-dimethoxyphenyl)pyrimidin-5-yl]-2-[[2-(dimethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 506.49 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dimethoxyphenyl)pyrimidin-5-yl]-2-[[2-(dimethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 10300931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).