2,3-dimethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide

C20H17F3N4O2 — CID 174488015

IUPAC2,3-dimethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
SMILESCc1c(C(N)=O)ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1C
InChIInChI=1S/C20H17F3N4O2/c1-11-12(2)16(19(24)28)8-7-15(11)17-9-18(26-10-25-17)27-13-3-5-14(6-4-13)29-20(21,22)23/h3-10H,1-2H3,(H2,24,28)(H,25,26,27)
InChIKeyNLOLDKJDORDDFS-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.50
Rot. Bonds5

About 2,3-dimethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide

2,3-dimethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide (PubChem CID 174488015) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 2,3-dimethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name2,3-dimethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
PubChem CID174488015
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name2,3-dimethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
SMILESCc1c(C(N)=O)ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1C
InChIInChI=1S/C20H17F3N4O2/c1-11-12(2)16(19(24)28)8-7-15(11)17-9-18(26-10-25-17)27-13-3-5-14(6-4-13)29-20(21,22)23/h3-10H,1-2H3,(H2,24,28)(H,25,26,27)
InChIKeyNLOLDKJDORDDFS-UHFFFAOYSA-N
XLogP4.50
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
The IUPAC name of 2,3-dimethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide (CID 174488015) is 2,3-dimethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 2,3-dimethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
The canonical SMILES for 2,3-dimethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide is Cc1c(C(N)=O)ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1C.
What is the InChIKey of 2,3-dimethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
The InChIKey is NLOLDKJDORDDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-11-12(2)16(19(24)28)8-7-15(11)17-9-18(26-10-25-17)27-13-3-5-14(6-4-13)29-20(21,22)23/h3-10H,1-2H3,(H2,24,28)(H,25,26,27).
What are the key properties of 2,3-dimethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
2,3-dimethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide has a molecular weight of 402.38 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 174488015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).