2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine

C24H24F3N5O — CID 175753997

IUPAC2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCN1CCc2ccc(Nc3ncc(C(F)(F)F)c(N4OCCC4c4ccccc4)n3)cc2C1
InChIInChI=1S/C24H24F3N5O/c1-31-11-9-16-7-8-19(13-18(16)15-31)29-23-28-14-20(24(25,26)27)22(30-23)32-21(10-12-33-32)17-5-3-2-4-6-17/h2-8,13-14,21H,9-12,15H2,1H3,(H,28,29,30)
InChIKeyFMBXANDRIDOEEN-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.11
Rot. Bonds4

About 2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine

2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 175753997) has the molecular formula C24H24F3N5O and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound Name2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID175753997
Molecular FormulaC24H24F3N5O
Molecular Weight455.48 g/mol
Exact Mass455.19
IUPAC Name2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCN1CCc2ccc(Nc3ncc(C(F)(F)F)c(N4OCCC4c4ccccc4)n3)cc2C1
InChIInChI=1S/C24H24F3N5O/c1-31-11-9-16-7-8-19(13-18(16)15-31)29-23-28-14-20(24(25,26)27)22(30-23)32-21(10-12-33-32)17-5-3-2-4-6-17/h2-8,13-14,21H,9-12,15H2,1H3,(H,28,29,30)
InChIKeyFMBXANDRIDOEEN-UHFFFAOYSA-N
XLogP5.11
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 164533710
N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175753999
phenyl-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 164533893
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175754151
N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164533859
N-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175754123
3-[(3S)-2-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile
CID 164533694
N-(1-cyclopropylpyrazol-4-yl)-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164533700
N-(3-fluoro-4-piperidin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175754141
N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164533768
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164533689
5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine
CID 164533944

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of 2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine (CID 175753997) is 2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for 2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for 2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine is CN1CCc2ccc(Nc3ncc(C(F)(F)F)c(N4OCCC4c4ccccc4)n3)cc2C1.
What is the InChIKey of 2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is FMBXANDRIDOEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O/c1-31-11-9-16-7-8-19(13-18(16)15-31)29-23-28-14-20(24(25,26)27)22(30-23)32-21(10-12-33-32)17-5-3-2-4-6-17/h2-8,13-14,21H,9-12,15H2,1H3,(H,28,29,30).
What are the key properties of 2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 455.48 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 175753997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).