N-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C20H17F3N6O — CID 118208830

IUPACN-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(Cc3cc(C)no3)c2)c1
InChIInChI=1S/C20H17F3N6O/c1-12-5-14(15-9-25-29(10-15)11-17-7-13(2)28-30-17)8-16(6-12)26-19-24-4-3-18(27-19)20(21,22)23/h3-10H,11H2,1-2H3,(H,24,26,27)
InChIKeyHGNOPLWWNBJNIU-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.76
Rot. Bonds5

About N-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 118208830) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is N-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID118208830
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC NameN-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(Cc3cc(C)no3)c2)c1
InChIInChI=1S/C20H17F3N6O/c1-12-5-14(15-9-25-29(10-15)11-17-7-13(2)28-30-17)8-16(6-12)26-19-24-4-3-18(27-19)20(21,22)23/h3-10H,11H2,1-2H3,(H,24,26,27)
InChIKeyHGNOPLWWNBJNIU-UHFFFAOYSA-N
XLogP4.76
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118208929
1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]cyclobutan-1-ol
CID 118208884
5-methyl-4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 118208468
2-hydroxy-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 118208860
3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile
CID 118208617
(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile
CID 72706482
(2S)-2-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]oxan-3-ol
CID 118209015
(5S)-5-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 72706611
2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 123679518
(2S)-1-[4-[3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol
CID 118208620
1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol
CID 118208764
N-[3-(2-aminopyrimidin-5-yl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709972

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 118208830) is N-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(Cc3cc(C)no3)c2)c1.
What is the InChIKey of N-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is HGNOPLWWNBJNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-12-5-14(15-9-25-29(10-15)11-17-7-13(2)28-30-17)8-16(6-12)26-19-24-4-3-18(27-19)20(21,22)23/h3-10H,11H2,1-2H3,(H,24,26,27).
What are the key properties of N-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 414.39 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 118208830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).