2-chloro-5,6-diethyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine

C17H18ClF4N3 — CID 162763477

IUPAC2-chloro-5,6-diethyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine
SMILESCCc1nc(Cl)nc(NC(C)c2cc(F)cc(C(F)(F)F)c2)c1CC
InChIInChI=1S/C17H18ClF4N3/c1-4-13-14(5-2)24-16(18)25-15(13)23-9(3)10-6-11(17(20,21)22)8-12(19)7-10/h6-9H,4-5H2,1-3H3,(H,23,24,25)
InChIKeyGHIVXSUUWAAJJI-UHFFFAOYSA-N
MW375.80 g/mol
LogP5.59
Rot. Bonds5

About 2-chloro-5,6-diethyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine

2-chloro-5,6-diethyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 162763477) has the molecular formula C17H18ClF4N3 and a molecular weight of 375.80 g/mol. Its IUPAC name is 2-chloro-5,6-diethyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5,6-diethyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID162763477
Molecular FormulaC17H18ClF4N3
Molecular Weight375.80 g/mol
Exact Mass375.11
IUPAC Name2-chloro-5,6-diethyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine
SMILESCCc1nc(Cl)nc(NC(C)c2cc(F)cc(C(F)(F)F)c2)c1CC
InChIInChI=1S/C17H18ClF4N3/c1-4-13-14(5-2)24-16(18)25-15(13)23-9(3)10-6-11(17(20,21)22)8-12(19)7-10/h6-9H,4-5H2,1-3H3,(H,23,24,25)
InChIKeyGHIVXSUUWAAJJI-UHFFFAOYSA-N
XLogP5.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.80
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine
CID 118492024
2-[2-chloro-4-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-morpholin-4-ylethanone
CID 155688157
(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171268942
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2'-chlorospiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-4'-amine
CID 155687643
(S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 118492083
1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 18543066
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-ethylpiperazin-1-yl)-7-methoxyquinazolin-4-amine
CID 176726106
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 97294480
ethyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 162514151
(1R,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131320049
(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171268937
(1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263263

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,6-diethyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-5,6-diethyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine (CID 162763477) is 2-chloro-5,6-diethyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5,6-diethyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5,6-diethyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine is CCc1nc(Cl)nc(NC(C)c2cc(F)cc(C(F)(F)F)c2)c1CC.
What is the InChIKey of 2-chloro-5,6-diethyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is GHIVXSUUWAAJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF4N3/c1-4-13-14(5-2)24-16(18)25-15(13)23-9(3)10-6-11(17(20,21)22)8-12(19)7-10/h6-9H,4-5H2,1-3H3,(H,23,24,25).
What are the key properties of 2-chloro-5,6-diethyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine?
2-chloro-5,6-diethyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 375.80 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,6-diethyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 162763477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).