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

C19H23F3N6O2 — CID 166629564

IUPAC4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxybenzamide
SMILESCOc1cc(Nc2ncc(C(F)(F)F)c(NC3CCC(N)CC3)n2)ccc1C(N)=O
InChIInChI=1S/C19H23F3N6O2/c1-30-15-8-12(6-7-13(15)16(24)29)27-18-25-9-14(19(20,21)22)17(28-18)26-11-4-2-10(23)3-5-11/h6-11H,2-5,23H2,1H3,(H2,24,29)(H2,25,26,27,28)
InChIKeyTYWBRXBULSRDSV-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.03
Rot. Bonds6

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

4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxybenzamide (PubChem CID 166629564) has the molecular formula C19H23F3N6O2 and a molecular weight of 424.43 g/mol. Its IUPAC name is 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxybenzamide.

Molecular Properties

Compound Name4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxybenzamide
PubChem CID166629564
Molecular FormulaC19H23F3N6O2
Molecular Weight424.43 g/mol
Exact Mass424.18
IUPAC Name4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxybenzamide
SMILESCOc1cc(Nc2ncc(C(F)(F)F)c(NC3CCC(N)CC3)n2)ccc1C(N)=O
InChIInChI=1S/C19H23F3N6O2/c1-30-15-8-12(6-7-13(15)16(24)29)27-18-25-9-14(19(20,21)22)17(28-18)26-11-4-2-10(23)3-5-11/h6-11H,2-5,23H2,1H3,(H2,24,29)(H2,25,26,27,28)
InChIKeyTYWBRXBULSRDSV-UHFFFAOYSA-N
XLogP3.03
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[4-Amino-2-(piperidin-4-ylamino)pyrimidin-5-yl](2-methoxyphenyl)methanone
CID 10449125
5-(2-(2-aminopyrimidin-5-yl)ethynyl)-2-methoxy-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 11620207
[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](2-methoxyphenyl)methanone
CID 11975203
Bisanilinopyrimidine, 9g
CID 70702154
[2,5-Dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71457164
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 72724930
N-(2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724932
N-[5-(ethylaminomethyl)-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314165
N-[5-[(tert-butylamino)methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76335933
3-((4-((3-Hydroxy-4-methylphenyl)amino)pyrimidin-2-yl)amino)benzamide
CID 25138015
3-({4-[(5-Methoxy-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138023
2,4-Bisanilinopyrimidine, 41
CID 44224096

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxybenzamide?
The IUPAC name of 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxybenzamide (CID 166629564) is 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxybenzamide.
What is the SMILES notation for 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxybenzamide?
The canonical SMILES for 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxybenzamide is COc1cc(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-methoxybenzamide?
The InChIKey is TYWBRXBULSRDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O2/c1-30-15-8-12(6-7-13(15)16(24)29)27-18-25-9-14(19(20,21)22)17(28-18)26-11-4-2-10(23)3-5-11/h6-11H,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-methoxybenzamide?
4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxybenzamide has a molecular weight of 424.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxybenzamide is sourced from PubChem (CID 166629564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).