N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene

C22H20F5N3OS — CID 145268137

IUPACN-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene
SMILESFCCc1cccc(C(F)(F)F)c1.Fc1cnc(NSc2ccc3c(c2)OCCC3)nc1
InChIInChI=1S/C13H12FN3OS.C9H8F4/c14-10-7-15-13(16-8-10)17-19-11-4-3-9-2-1-5-18-12(9)6-11;10-5-4-7-2-1-3-8(6-7)9(11,12)13/h3-4,6-8H,1-2,5H2,(H,15,16,17);1-3,6H,4-5H2
InChIKeyRMBCDNCSLLCFRK-UHFFFAOYSA-N
MW469.48 g/mol
LogP6.28
Rot. Bonds5

About N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene

N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene (PubChem CID 145268137) has the molecular formula C22H20F5N3OS and a molecular weight of 469.48 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene
PubChem CID145268137
Molecular FormulaC22H20F5N3OS
Molecular Weight469.48 g/mol
Exact Mass469.12
IUPAC NameN-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene
SMILESFCCc1cccc(C(F)(F)F)c1.Fc1cnc(NSc2ccc3c(c2)OCCC3)nc1
InChIInChI=1S/C13H12FN3OS.C9H8F4/c14-10-7-15-13(16-8-10)17-19-11-4-3-9-2-1-5-18-12(9)6-11;10-5-4-7-2-1-3-8(6-7)9(11,12)13/h3-4,6-8H,1-2,5H2,(H,15,16,17);1-3,6H,4-5H2
InChIKeyRMBCDNCSLLCFRK-UHFFFAOYSA-N
XLogP6.28
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)pyrimidin-4-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene
CID 145268053
N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;3-fluoro-2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine
CID 145268138
N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-methylpyridin-2-amine;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole
CID 145268068
N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-6-fluoropyridin-2-amine;2-[3-(trifluoromethyl)phenyl]-1,3-thiazole
CID 145268025
4-[2-[(4R)-7-[(5-fluoropyrimidin-2-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid
CID 145268058
1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78323206
2-fluoro-1,3-dimethylbenzene;7-propyl-3,4-dihydro-2H-chromene
CID 142307080
8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine
CID 143541189
N-[[(4R)-4-[2-(6-propan-2-yloxy-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine
CID 163820023
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]propan-2-amine
CID 69342635
1-methyl-3-(trifluoromethyl)benzene;N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfinamide
CID 145268021
5-bromo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 63871875

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene?
The IUPAC name of N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene (CID 145268137) is N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene is FCCc1cccc(C(F)(F)F)c1.Fc1cnc(NSc2ccc3c(c2)OCCC3)nc1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene?
The InChIKey is RMBCDNCSLLCFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS.C9H8F4/c14-10-7-15-13(16-8-10)17-19-11-4-3-9-2-1-5-18-12(9)6-11;10-5-4-7-2-1-3-8(6-7)9(11,12)13/h3-4,6-8H,1-2,5H2,(H,15,16,17);1-3,6H,4-5H2.
What are the key properties of N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene?
N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene has a molecular weight of 469.48 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 145268137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).