4-N-(2-chloropyrimidin-4-yl)-4-N-methyl-1-N-[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]benzene-1,4-diamine

C22H22ClF3N4O — CID 144959204

IUPAC4-N-(2-chloropyrimidin-4-yl)-4-N-methyl-1-N-[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]benzene-1,4-diamine
SMILESCN(c1ccc(NCC(C)(C)c2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Cl)n1
InChIInChI=1S/C22H22ClF3N4O/c1-21(2,15-4-10-18(11-5-15)31-22(24,25)26)14-28-16-6-8-17(9-7-16)30(3)19-12-13-27-20(23)29-19/h4-13,28H,14H2,1-3H3
InChIKeyKMUGYOIEWZLILD-UHFFFAOYSA-N
MW450.89 g/mol
LogP6.19
Rot. Bonds7

About 4-N-(2-chloropyrimidin-4-yl)-4-N-methyl-1-N-[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]benzene-1,4-diamine

4-N-(2-chloropyrimidin-4-yl)-4-N-methyl-1-N-[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]benzene-1,4-diamine (PubChem CID 144959204) has the molecular formula C22H22ClF3N4O and a molecular weight of 450.89 g/mol. Its IUPAC name is 4-N-(2-chloropyrimidin-4-yl)-4-N-methyl-1-N-[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-chloropyrimidin-4-yl)-4-N-methyl-1-N-[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]benzene-1,4-diamine
PubChem CID144959204
Molecular FormulaC22H22ClF3N4O
Molecular Weight450.89 g/mol
Exact Mass450.14
IUPAC Name4-N-(2-chloropyrimidin-4-yl)-4-N-methyl-1-N-[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]benzene-1,4-diamine
SMILESCN(c1ccc(NCC(C)(C)c2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Cl)n1
InChIInChI=1S/C22H22ClF3N4O/c1-21(2,15-4-10-18(11-5-15)31-22(24,25)26)14-28-16-6-8-17(9-7-16)30(3)19-12-13-27-20(23)29-19/h4-13,28H,14H2,1-3H3
InChIKeyKMUGYOIEWZLILD-UHFFFAOYSA-N
XLogP6.19
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.89
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline
CID 20786173
4-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 160740870
4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
CID 162052260
4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine
CID 158334206
2-chloro-N-(2,2-dimethylpropyl)-N-methylpyrimidin-4-amine
CID 62342868
1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene
CID 134341639
1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one
CID 159478859
N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107444522
ethane;N-methyl-4-(trifluoromethoxy)aniline
CID 143206092
N-methyl-6-prop-2-enoxy-N-[4-(trifluoromethoxy)phenyl]pyridazin-3-amine
CID 135122736
N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 30055205
5-bromo-2-chloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 79075532

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloropyrimidin-4-yl)-4-N-methyl-1-N-[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]benzene-1,4-diamine?
The IUPAC name of 4-N-(2-chloropyrimidin-4-yl)-4-N-methyl-1-N-[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]benzene-1,4-diamine (CID 144959204) is 4-N-(2-chloropyrimidin-4-yl)-4-N-methyl-1-N-[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-(2-chloropyrimidin-4-yl)-4-N-methyl-1-N-[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-(2-chloropyrimidin-4-yl)-4-N-methyl-1-N-[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]benzene-1,4-diamine is CN(c1ccc(NCC(C)(C)c2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Cl)n1.
What is the InChIKey of 4-N-(2-chloropyrimidin-4-yl)-4-N-methyl-1-N-[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]benzene-1,4-diamine?
The InChIKey is KMUGYOIEWZLILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O/c1-21(2,15-4-10-18(11-5-15)31-22(24,25)26)14-28-16-6-8-17(9-7-16)30(3)19-12-13-27-20(23)29-19/h4-13,28H,14H2,1-3H3.
What are the key properties of 4-N-(2-chloropyrimidin-4-yl)-4-N-methyl-1-N-[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]benzene-1,4-diamine?
4-N-(2-chloropyrimidin-4-yl)-4-N-methyl-1-N-[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]benzene-1,4-diamine has a molecular weight of 450.89 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloropyrimidin-4-yl)-4-N-methyl-1-N-[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]benzene-1,4-diamine is sourced from PubChem (CID 144959204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).