2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C18H21F4N5O2 — CID 141339238

IUPAC2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(N3CCOCC3)cc2OCCF)ncc1C(F)(F)F
InChIInChI=1S/C18H21F4N5O2/c1-23-16-13(18(20,21)22)11-24-17(26-16)25-14-3-2-12(10-15(14)29-7-4-19)27-5-8-28-9-6-27/h2-3,10-11H,4-9H2,1H3,(H2,23,24,25,26)
InChIKeyHGHYYCGUCSEZRI-UHFFFAOYSA-N
MW415.39 g/mol
LogP3.47
Rot. Bonds7

About 2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 141339238) has the molecular formula C18H21F4N5O2 and a molecular weight of 415.39 g/mol. Its IUPAC name is 2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID141339238
Molecular FormulaC18H21F4N5O2
Molecular Weight415.39 g/mol
Exact Mass415.16
IUPAC Name2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(N3CCOCC3)cc2OCCF)ncc1C(F)(F)F
InChIInChI=1S/C18H21F4N5O2/c1-23-16-13(18(20,21)22)11-24-17(26-16)25-14-3-2-12(10-15(14)29-7-4-19)27-5-8-28-9-6-27/h2-3,10-11H,4-9H2,1H3,(H2,23,24,25,26)
InChIKeyHGHYYCGUCSEZRI-UHFFFAOYSA-N
XLogP3.47
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[2-fluoro-5-(2-fluoroethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
CID 150060228
[3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71585069
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121591
4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 89309534
2-N-(5-amino-4-chloro-2-methoxyphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427231
4-N-methyl-2-N-[3-methyl-1-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281596
4-[[[2-[2-methoxy-4-[4-[1-(oxan-4-yl)piperidin-4-yl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1,3-dihydroindol-2-one
CID 71143486
7'-[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one
CID 176733260
5-chloro-2-N-[2-(2-fluoroethoxy)-4-methylsulfonylphenyl]-4-N-methylpyrimidine-2,4-diamine
CID 71578042
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-morpholin-4-ylmethanone
CID 171597779
N-(2,2-dimethylpropyl)-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)aniline
CID 172536023

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 141339238) is 2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(N3CCOCC3)cc2OCCF)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is HGHYYCGUCSEZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4N5O2/c1-23-16-13(18(20,21)22)11-24-17(26-16)25-14-3-2-12(10-15(14)29-7-4-19)27-5-8-28-9-6-27/h2-3,10-11H,4-9H2,1H3,(H2,23,24,25,26).
What are the key properties of 2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 415.39 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 141339238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).