4-N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine

C18H20F3N7 — CID 133479841

IUPAC4-N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
SMILESCN(C)C(CNc1cc(-n2cccn2)nc(N)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N7/c1-27(2)14(12-5-3-6-13(9-12)18(19,20)21)11-23-15-10-16(26-17(22)25-15)28-8-4-7-24-28/h3-10,14H,11H2,1-2H3,(H3,22,23,25,26)
InChIKeyRVZWCYKJQQJMOE-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.98
Rot. Bonds6

About 4-N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine

4-N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine (PubChem CID 133479841) has the molecular formula C18H20F3N7 and a molecular weight of 391.40 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
PubChem CID133479841
Molecular FormulaC18H20F3N7
Molecular Weight391.40 g/mol
Exact Mass391.17
IUPAC Name4-N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
SMILESCN(C)C(CNc1cc(-n2cccn2)nc(N)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N7/c1-27(2)14(12-5-3-6-13(9-12)18(19,20)21)11-23-15-10-16(26-17(22)25-15)28-8-4-7-24-28/h3-10,14H,11H2,1-2H3,(H3,22,23,25,26)
InChIKeyRVZWCYKJQQJMOE-UHFFFAOYSA-N
XLogP2.98
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-[2-cyclopropyl-2-(dimethylamino)ethyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
CID 133454093
4-N-[(2R)-2-methoxy-3,3-dimethylbutyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
CID 97158743
N,N-dimethyl-N'-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 133479856
N'-(3-ethyl-1,2,4-thiadiazol-5-yl)-N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 133479867
N,N-dimethyl-N'-(1-phenyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 133479938
N,N-dimethyl-N'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 133479843
1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazole
CID 141400158
(1S)-N'-(2,5-diphenyl-[1,3]oxazolo[4,5-d]pyrimidin-7-yl)-N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 124711113
2,6-di(pyrazol-1-yl)-4-(trifluoromethyl)pyridine
CID 170460067
6-pyrazol-1-yl-4-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine
CID 133486848
6-pyrazol-1-yl-4-N-[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine
CID 136532820
4-methyl-6-pyrazol-1-ylpyrimidin-2-amine
CID 14157472

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine (CID 133479841) is 4-N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine is CN(C)C(CNc1cc(-n2cccn2)nc(N)n1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine?
The InChIKey is RVZWCYKJQQJMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7/c1-27(2)14(12-5-3-6-13(9-12)18(19,20)21)11-23-15-10-16(26-17(22)25-15)28-8-4-7-24-28/h3-10,14H,11H2,1-2H3,(H3,22,23,25,26).
What are the key properties of 4-N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine?
4-N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine has a molecular weight of 391.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 133479841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).