3-[2-[3-[2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid

C23H23F3N4O4 — CID 169452180

IUPAC3-[2-[3-[2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid
SMILESNc1nc(N)c(OCCCOc2ccccc2CCC(=O)O)c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H23F3N4O4/c24-23(25,26)16-9-6-15(7-10-16)19-20(21(27)30-22(28)29-19)34-13-3-12-33-17-5-2-1-4-14(17)8-11-18(31)32/h1-2,4-7,9-10H,3,8,11-13H2,(H,31,32)(H4,27,28,29,30)
InChIKeyOSOFZLUZBIQDGQ-UHFFFAOYSA-N
MW476.46 g/mol
LogP4.19
Rot. Bonds10

About 3-[2-[3-[2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid

3-[2-[3-[2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid (PubChem CID 169452180) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is 3-[2-[3-[2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid
PubChem CID169452180
Molecular FormulaC23H23F3N4O4
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC Name3-[2-[3-[2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid
SMILESNc1nc(N)c(OCCCOc2ccccc2CCC(=O)O)c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H23F3N4O4/c24-23(25,26)16-9-6-15(7-10-16)19-20(21(27)30-22(28)29-19)34-13-3-12-33-17-5-2-1-4-14(17)8-11-18(31)32/h1-2,4-7,9-10H,3,8,11-13H2,(H,31,32)(H4,27,28,29,30)
InChIKeyOSOFZLUZBIQDGQ-UHFFFAOYSA-N
XLogP4.19
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[3-[2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid (CID 169452180) is 3-[2-[3-[2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[3-[2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[3-[2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid is Nc1nc(N)c(OCCCOc2ccccc2CCC(=O)O)c(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-[2-[3-[2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid?
The InChIKey is OSOFZLUZBIQDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c24-23(25,26)16-9-6-15(7-10-16)19-20(21(27)30-22(28)29-19)34-13-3-12-33-17-5-2-1-4-14(17)8-11-18(31)32/h1-2,4-7,9-10H,3,8,11-13H2,(H,31,32)(H4,27,28,29,30).
What are the key properties of 3-[2-[3-[2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid?
3-[2-[3-[2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid has a molecular weight of 476.46 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid is sourced from PubChem (CID 169452180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).