4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide

C22H21F3N4O2 — CID 72724988

IUPAC4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC(C)C)cc2)nc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O2/c1-13(2)27-20(30)16-4-8-17(9-5-16)28-21-26-12-14(3)19(29-21)15-6-10-18(11-7-15)31-22(23,24)25/h4-13H,1-3H3,(H,27,30)(H,26,28,29)
InChIKeyWGYTUUQLHWUBBR-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.23
Rot. Bonds6

About 4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide

4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide (PubChem CID 72724988) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
PubChem CID72724988
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC(C)C)cc2)nc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O2/c1-13(2)27-20(30)16-4-8-17(9-5-16)28-21-26-12-14(3)19(29-21)15-6-10-18(11-7-15)31-22(23,24)25/h4-13H,1-3H3,(H,27,30)(H,26,28,29)
InChIKeyWGYTUUQLHWUBBR-UHFFFAOYSA-N
XLogP5.23
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide (CID 72724988) is 4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide is Cc1cnc(Nc2ccc(C(=O)NC(C)C)cc2)nc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide?
The InChIKey is WGYTUUQLHWUBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-13(2)27-20(30)16-4-8-17(9-5-16)28-21-26-12-14(3)19(29-21)15-6-10-18(11-7-15)31-22(23,24)25/h4-13H,1-3H3,(H,27,30)(H,26,28,29).
What are the key properties of 4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide?
4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide has a molecular weight of 430.43 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 72724988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).