4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylbenzamide

C19H23F3N6O — CID 166628639

IUPAC4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylbenzamide
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(NC3CCC(N)CC3)n2)ccc1C(N)=O
InChIInChI=1S/C19H23F3N6O/c1-10-8-13(6-7-14(10)16(24)29)27-18-25-9-15(19(20,21)22)17(28-18)26-12-4-2-11(23)3-5-12/h6-9,11-12H,2-5,23H2,1H3,(H2,24,29)(H2,25,26,27,28)
InChIKeyGOTKLXSYRKYLER-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.33
Rot. Bonds5

About 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylbenzamide

4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylbenzamide (PubChem CID 166628639) has the molecular formula C19H23F3N6O and a molecular weight of 408.43 g/mol. Its IUPAC name is 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylbenzamide.

Molecular Properties

Compound Name4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylbenzamide
PubChem CID166628639
Molecular FormulaC19H23F3N6O
Molecular Weight408.43 g/mol
Exact Mass408.19
IUPAC Name4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylbenzamide
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(NC3CCC(N)CC3)n2)ccc1C(N)=O
InChIInChI=1S/C19H23F3N6O/c1-10-8-13(6-7-14(10)16(24)29)27-18-25-9-15(19(20,21)22)17(28-18)26-12-4-2-11(23)3-5-12/h6-9,11-12H,2-5,23H2,1H3,(H2,24,29)(H2,25,26,27,28)
InChIKeyGOTKLXSYRKYLER-UHFFFAOYSA-N
XLogP3.33
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.33
H-Bond Donors ≤ 54
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]-2-methylbenzamide?
The IUPAC name of 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylbenzamide (CID 166628639) is 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylbenzamide.
What is the SMILES notation for 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylbenzamide?
The canonical SMILES for 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylbenzamide is Cc1cc(Nc2ncc(C(F)(F)F)c(NC3CCC(N)CC3)n2)ccc1C(N)=O.
What is the InChIKey of 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylbenzamide?
The InChIKey is GOTKLXSYRKYLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O/c1-10-8-13(6-7-14(10)16(24)29)27-18-25-9-15(19(20,21)22)17(28-18)26-12-4-2-11(23)3-5-12/h6-9,11-12H,2-5,23H2,1H3,(H2,24,29)(H2,25,26,27,28).
What are the key properties of 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylbenzamide?
4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylbenzamide has a molecular weight of 408.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 4 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]-2-methylbenzamide is sourced from PubChem (CID 166628639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).