N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;3-fluoro-2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine

C26H21F5N4OS — CID 145268138

IUPACN-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;3-fluoro-2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)ccc1F.Fc1cnc(NSc2ccc3c(c2)OCCC3)nc1
InChIInChI=1S/C13H9F4N.C13H12FN3OS/c1-8-11(14)5-6-12(18-8)9-3-2-4-10(7-9)13(15,16)17;14-10-7-15-13(16-8-10)17-19-11-4-3-9-2-1-5-18-12(9)6-11/h2-7H,1H3;3-4,6-8H,1-2,5H2,(H,15,16,17)
InChIKeyUMDVRMZHYSUXOT-UHFFFAOYSA-N
MW532.54 g/mol
LogP7.27
Rot. Bonds4

About N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;3-fluoro-2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine

N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;3-fluoro-2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine (PubChem CID 145268138) has the molecular formula C26H21F5N4OS and a molecular weight of 532.54 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;3-fluoro-2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;3-fluoro-2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine
PubChem CID145268138
Molecular FormulaC26H21F5N4OS
Molecular Weight532.54 g/mol
Exact Mass532.14
IUPAC NameN-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;3-fluoro-2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)ccc1F.Fc1cnc(NSc2ccc3c(c2)OCCC3)nc1
InChIInChI=1S/C13H9F4N.C13H12FN3OS/c1-8-11(14)5-6-12(18-8)9-3-2-4-10(7-9)13(15,16)17;14-10-7-15-13(16-8-10)17-19-11-4-3-9-2-1-5-18-12(9)6-11/h2-7H,1H3;3-4,6-8H,1-2,5H2,(H,15,16,17)
InChIKeyUMDVRMZHYSUXOT-UHFFFAOYSA-N
XLogP7.27
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-5-fluoropyrimidin-2-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene
CID 145268137
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
N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)pyrimidin-4-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene
CID 145268053
4-[2-[(4R)-7-[(5-fluoropyrimidin-2-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid
CID 145268058
5-fluoro-N-[[4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine
CID 126668965
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
N-(oxan-4-yl)-2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-8-carboxamide
CID 58484132
6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ol
CID 58484062
1-(2-methylpropyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine
CID 175276666
5-methyl-N-[2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]pyrazine-2-carboxamide
CID 46205683
1-methyl-3-(trifluoromethyl)benzene;N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfinamide
CID 145268021

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;3-fluoro-2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;3-fluoro-2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine (CID 145268138) is N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;3-fluoro-2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;3-fluoro-2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;3-fluoro-2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine is Cc1nc(-c2cccc(C(F)(F)F)c2)ccc1F.Fc1cnc(NSc2ccc3c(c2)OCCC3)nc1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;3-fluoro-2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine?
The InChIKey is UMDVRMZHYSUXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N.C13H12FN3OS/c1-8-11(14)5-6-12(18-8)9-3-2-4-10(7-9)13(15,16)17;14-10-7-15-13(16-8-10)17-19-11-4-3-9-2-1-5-18-12(9)6-11/h2-7H,1H3;3-4,6-8H,1-2,5H2,(H,15,16,17).
What are the key properties of N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;3-fluoro-2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine?
N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;3-fluoro-2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine has a molecular weight of 532.54 g/mol, XLogP of 7.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;3-fluoro-2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 145268138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).