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

C24H30Cl2F3N5O2 — CID 68582097

IUPACtert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC(CNc2nc(Nc3ccc(Cl)c(Cl)c3)ncc2C(F)(F)F)C1
InChIInChI=1S/C24H30Cl2F3N5O2/c1-23(2,3)36-22(35)32-12-15-6-4-5-14(9-15)11-30-20-17(24(27,28)29)13-31-21(34-20)33-16-7-8-18(25)19(26)10-16/h7-8,10,13-15H,4-6,9,11-12H2,1-3H3,(H,32,35)(H2,30,31,33,34)
InChIKeyFGHUODQOSKZGJG-UHFFFAOYSA-N
MW548.44 g/mol
LogP7.29
Rot. Bonds7

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

tert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 68582097) has the molecular formula C24H30Cl2F3N5O2 and a molecular weight of 548.44 g/mol. Its IUPAC name is tert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate
PubChem CID68582097
Molecular FormulaC24H30Cl2F3N5O2
Molecular Weight548.44 g/mol
Exact Mass547.17
IUPAC Nametert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC(CNc2nc(Nc3ccc(Cl)c(Cl)c3)ncc2C(F)(F)F)C1
InChIInChI=1S/C24H30Cl2F3N5O2/c1-23(2,3)36-22(35)32-12-15-6-4-5-14(9-15)11-30-20-17(24(27,28)29)13-31-21(34-20)33-16-7-8-18(25)19(26)10-16/h7-8,10,13-15H,4-6,9,11-12H2,1-3H3,(H,32,35)(H2,30,31,33,34)
InChIKeyFGHUODQOSKZGJG-UHFFFAOYSA-N
XLogP7.29
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.44
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-amino-2-[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]acetate
CID 21080527
tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
CID 21080526
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride
CID 21080443
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide
CID 21081191
N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10251496
2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210283
1-[3-[[4-(cyclopropylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218149
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210233
4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080503
3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 21080428
5-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-1-ol
CID 21080579
N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21080712

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate (CID 68582097) is tert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCC(CNc2nc(Nc3ccc(Cl)c(Cl)c3)ncc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is FGHUODQOSKZGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2F3N5O2/c1-23(2,3)36-22(35)32-12-15-6-4-5-14(9-15)11-30-20-17(24(27,28)29)13-31-21(34-20)33-16-7-8-18(25)19(26)10-16/h7-8,10,13-15H,4-6,9,11-12H2,1-3H3,(H,32,35)(H2,30,31,33,34).
What are the key properties of tert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 548.44 g/mol, XLogP of 7.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 68582097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).