tert-butyl 2-amino-2-[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]acetate

C24H30Cl2F3N5O2 — CID 21080527

IUPACtert-butyl 2-amino-2-[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)C(N)C1CCCC(CNc2nc(Nc3ccc(Cl)c(Cl)c3)ncc2C(F)(F)F)C1
InChIInChI=1S/C24H30Cl2F3N5O2/c1-23(2,3)36-21(35)19(30)14-6-4-5-13(9-14)11-31-20-16(24(27,28)29)12-32-22(34-20)33-15-7-8-17(25)18(26)10-15/h7-8,10,12-14,19H,4-6,9,11,30H2,1-3H3,(H2,31,32,33,34)
InChIKeyIVCQIQVTBOUWGX-UHFFFAOYSA-N
MW548.44 g/mol
LogP6.43
Rot. Bonds7

About tert-butyl 2-amino-2-[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]acetate

tert-butyl 2-amino-2-[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]acetate (PubChem CID 21080527) has the molecular formula C24H30Cl2F3N5O2 and a molecular weight of 548.44 g/mol. Its IUPAC name is tert-butyl 2-amino-2-[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-amino-2-[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]acetate
PubChem CID21080527
Molecular FormulaC24H30Cl2F3N5O2
Molecular Weight548.44 g/mol
Exact Mass547.17
IUPAC Nametert-butyl 2-amino-2-[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)C(N)C1CCCC(CNc2nc(Nc3ccc(Cl)c(Cl)c3)ncc2C(F)(F)F)C1
InChIInChI=1S/C24H30Cl2F3N5O2/c1-23(2,3)36-21(35)19(30)14-6-4-5-13(9-14)11-31-20-16(24(27,28)29)12-32-22(34-20)33-15-7-8-17(25)18(26)10-15/h7-8,10,12-14,19H,4-6,9,11,30H2,1-3H3,(H2,31,32,33,34)
InChIKeyIVCQIQVTBOUWGX-UHFFFAOYSA-N
XLogP6.43
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.44
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-amino-2-[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]acetate with MolForge

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Related Compounds

tert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate
CID 68582097
tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
CID 21080526
4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080503
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide
CID 21081191
1-[3-[[4-(cyclopropylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218149
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride
CID 21080443
2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210283
(2R)-2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-hydroxypropanoic acid
CID 68583668
N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10251496
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210233
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 21080467
3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 21080428

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-2-[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-amino-2-[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]acetate (CID 21080527) is tert-butyl 2-amino-2-[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-amino-2-[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-amino-2-[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]acetate is CC(C)(C)OC(=O)C(N)C1CCCC(CNc2nc(Nc3ccc(Cl)c(Cl)c3)ncc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 2-amino-2-[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]acetate?
The InChIKey is IVCQIQVTBOUWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2F3N5O2/c1-23(2,3)36-21(35)19(30)14-6-4-5-13(9-14)11-31-20-16(24(27,28)29)12-32-22(34-20)33-15-7-8-17(25)18(26)10-15/h7-8,10,12-14,19H,4-6,9,11,30H2,1-3H3,(H2,31,32,33,34).
What are the key properties of tert-butyl 2-amino-2-[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]acetate?
tert-butyl 2-amino-2-[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]acetate has a molecular weight of 548.44 g/mol, XLogP of 6.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-2-[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]acetate is sourced from PubChem (CID 21080527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).