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

C22H21F4N3OS — CID 145268053

IUPACN-(3,4-dihydro-2H-chromen-7-ylsulfanyl)pyrimidin-4-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene
SMILESFCCc1cccc(C(F)(F)F)c1.c1cc(NSc2ccc3c(c2)OCCC3)ncn1
InChIInChI=1S/C13H13N3OS.C9H8F4/c1-2-10-3-4-11(8-12(10)17-7-1)18-16-13-5-6-14-9-15-13;10-5-4-7-2-1-3-8(6-7)9(11,12)13/h3-6,8-9H,1-2,7H2,(H,14,15,16);1-3,6H,4-5H2
InChIKeyOTVMJRIVADHWEH-UHFFFAOYSA-N
MW451.49 g/mol
LogP6.14
Rot. Bonds5

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

N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)pyrimidin-4-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene (PubChem CID 145268053) has the molecular formula C22H21F4N3OS and a molecular weight of 451.49 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)pyrimidin-4-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-7-ylsulfanyl)pyrimidin-4-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene
PubChem CID145268053
Molecular FormulaC22H21F4N3OS
Molecular Weight451.49 g/mol
Exact Mass451.13
IUPAC NameN-(3,4-dihydro-2H-chromen-7-ylsulfanyl)pyrimidin-4-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene
SMILESFCCc1cccc(C(F)(F)F)c1.c1cc(NSc2ccc3c(c2)OCCC3)ncn1
InChIInChI=1S/C13H13N3OS.C9H8F4/c1-2-10-3-4-11(8-12(10)17-7-1)18-16-13-5-6-14-9-15-13;10-5-4-7-2-1-3-8(6-7)9(11,12)13/h3-6,8-9H,1-2,7H2,(H,14,15,16);1-3,6H,4-5H2
InChIKeyOTVMJRIVADHWEH-UHFFFAOYSA-N
XLogP6.14
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)pyrimidin-4-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1-methyl-3-(trifluoromethyl)benzene;N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfinamide
CID 145268021
N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;3-fluoro-2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine
CID 145268138
1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78323206
8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine
CID 143541189
N-(4-amino-2-fluoro-5-methylphenyl)sulfanylpyrimidin-4-amine;N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 142330196
N-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrimidin-4-amine
CID 175954486
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]propan-2-amine
CID 69342635
(4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135196605
6-methyl-N-[[4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine
CID 145268017

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)pyrimidin-4-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene?
The IUPAC name of N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)pyrimidin-4-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene (CID 145268053) is N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)pyrimidin-4-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)pyrimidin-4-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)pyrimidin-4-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene is FCCc1cccc(C(F)(F)F)c1.c1cc(NSc2ccc3c(c2)OCCC3)ncn1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)pyrimidin-4-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene?
The InChIKey is OTVMJRIVADHWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS.C9H8F4/c1-2-10-3-4-11(8-12(10)17-7-1)18-16-13-5-6-14-9-15-13;10-5-4-7-2-1-3-8(6-7)9(11,12)13/h3-6,8-9H,1-2,7H2,(H,14,15,16);1-3,6H,4-5H2.
What are the key properties of N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)pyrimidin-4-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene?
N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)pyrimidin-4-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene has a molecular weight of 451.49 g/mol, XLogP of 6.14, 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)pyrimidin-4-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 145268053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).