2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid

C26H28F3N5O3 — CID 66875900

IUPAC2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid
SMILESCC(C(=O)O)c1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1N(C)C
InChIInChI=1S/C26H28F3N5O3/c1-15(25(36)37)21-22(33(2)3)31-20(32-23(21)34(4)5)14-16-6-12-19(13-7-16)30-24(35)17-8-10-18(11-9-17)26(27,28)29/h6-13,15H,14H2,1-5H3,(H,30,35)(H,36,37)
InChIKeyWBAHBCWIMCKOGV-UHFFFAOYSA-N
MW515.54 g/mol
LogP4.66
Rot. Bonds8

About 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid

2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid (PubChem CID 66875900) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid
PubChem CID66875900
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC Name2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid
SMILESCC(C(=O)O)c1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1N(C)C
InChIInChI=1S/C26H28F3N5O3/c1-15(25(36)37)21-22(33(2)3)31-20(32-23(21)34(4)5)14-16-6-12-19(13-7-16)30-24(35)17-8-10-18(11-9-17)26(27,28)29/h6-13,15H,14H2,1-5H3,(H,30,35)(H,36,37)
InChIKeyWBAHBCWIMCKOGV-UHFFFAOYSA-N
XLogP4.66
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid (CID 66875900) is 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid is CC(C(=O)O)c1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1N(C)C.
What is the InChIKey of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid?
The InChIKey is WBAHBCWIMCKOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-15(25(36)37)21-22(33(2)3)31-20(32-23(21)34(4)5)14-16-6-12-19(13-7-16)30-24(35)17-8-10-18(11-9-17)26(27,28)29/h6-13,15H,14H2,1-5H3,(H,30,35)(H,36,37).
What are the key properties of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid?
2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid has a molecular weight of 515.54 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 66875900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).