4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide

C20H25F3N6O — CID 163322041

IUPAC4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CCC(N)CC3)n2)cc1
InChIInChI=1S/C20H25F3N6O/c1-29(2)18(30)12-3-7-15(8-4-12)27-19-25-11-16(20(21,22)23)17(28-19)26-14-9-5-13(24)6-10-14/h3-4,7-8,11,13-14H,5-6,9-10,24H2,1-2H3,(H2,25,26,27,28)
InChIKeyZFKQQXLECNVLOF-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.62
Rot. Bonds5

About 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide

4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide (PubChem CID 163322041) has the molecular formula C20H25F3N6O and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
PubChem CID163322041
Molecular FormulaC20H25F3N6O
Molecular Weight422.46 g/mol
Exact Mass422.20
IUPAC Name4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CCC(N)CC3)n2)cc1
InChIInChI=1S/C20H25F3N6O/c1-29(2)18(30)12-3-7-15(8-4-12)27-19-25-11-16(20(21,22)23)17(28-19)26-14-9-5-13(24)6-10-14/h3-4,7-8,11,13-14H,5-6,9-10,24H2,1-2H3,(H2,25,26,27,28)
InChIKeyZFKQQXLECNVLOF-UHFFFAOYSA-N
XLogP3.62
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide (CID 163322041) is 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CCC(N)CC3)n2)cc1.
What is the InChIKey of 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is ZFKQQXLECNVLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O/c1-29(2)18(30)12-3-7-15(8-4-12)27-19-25-11-16(20(21,22)23)17(28-19)26-14-9-5-13(24)6-10-14/h3-4,7-8,11,13-14H,5-6,9-10,24H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 422.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 163322041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).