4-[[6-oxo-2-(propylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid

C22H20F3N3O3 — CID 145024664

IUPAC4-[[6-oxo-2-(propylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid
SMILESCCCNc1nc(-c2ccc(C(F)(F)F)cc2)cc(=O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20F3N3O3/c1-2-11-26-21-27-18(15-7-9-17(10-8-15)22(23,24)25)12-19(29)28(21)13-14-3-5-16(6-4-14)20(30)31/h3-10,12H,2,11,13H2,1H3,(H,26,27)(H,30,31)
InChIKeyPOJAOHIBFHARRH-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.50
Rot. Bonds7

About 4-[[6-oxo-2-(propylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid

4-[[6-oxo-2-(propylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid (PubChem CID 145024664) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 4-[[6-oxo-2-(propylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-oxo-2-(propylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid
PubChem CID145024664
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name4-[[6-oxo-2-(propylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid
SMILESCCCNc1nc(-c2ccc(C(F)(F)F)cc2)cc(=O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20F3N3O3/c1-2-11-26-21-27-18(15-7-9-17(10-8-15)22(23,24)25)12-19(29)28(21)13-14-3-5-16(6-4-14)20(30)31/h3-10,12H,2,11,13H2,1H3,(H,26,27)(H,30,31)
InChIKeyPOJAOHIBFHARRH-UHFFFAOYSA-N
XLogP4.50
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-oxo-2-(propylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-oxo-2-(propylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid (CID 145024664) is 4-[[6-oxo-2-(propylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-oxo-2-(propylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-oxo-2-(propylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid is CCCNc1nc(-c2ccc(C(F)(F)F)cc2)cc(=O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[6-oxo-2-(propylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid?
The InChIKey is POJAOHIBFHARRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-2-11-26-21-27-18(15-7-9-17(10-8-15)22(23,24)25)12-19(29)28(21)13-14-3-5-16(6-4-14)20(30)31/h3-10,12H,2,11,13H2,1H3,(H,26,27)(H,30,31).
What are the key properties of 4-[[6-oxo-2-(propylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid?
4-[[6-oxo-2-(propylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid has a molecular weight of 431.41 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-oxo-2-(propylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 145024664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).