N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-4-(fluoromethyl)-N-methylidenebenzenecarboximidamide

C22H26FN5OS — CID 145045057

IUPACN'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-4-(fluoromethyl)-N-methylidenebenzenecarboximidamide
SMILESC=N/C(=N\SCOc1cc(C)c(NC2=NCCCN2)cc1C)c1ccc(CF)cc1
InChIInChI=1S/C22H26FN5OS/c1-15-12-20(16(2)11-19(15)27-22-25-9-4-10-26-22)29-14-30-28-21(24-3)18-7-5-17(13-23)6-8-18/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H2,25,26,27)/b28-21-
InChIKeyJFPRFDPGWDZFCP-HFTWOUSFSA-N
MW427.55 g/mol
LogP4.67
Rot. Bonds7

About N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-4-(fluoromethyl)-N-methylidenebenzenecarboximidamide

N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-4-(fluoromethyl)-N-methylidenebenzenecarboximidamide (PubChem CID 145045057) has the molecular formula C22H26FN5OS and a molecular weight of 427.55 g/mol. Its IUPAC name is N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-4-(fluoromethyl)-N-methylidenebenzenecarboximidamide.

Molecular Properties

Compound NameN'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-4-(fluoromethyl)-N-methylidenebenzenecarboximidamide
PubChem CID145045057
Molecular FormulaC22H26FN5OS
Molecular Weight427.55 g/mol
Exact Mass427.18
IUPAC NameN'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-4-(fluoromethyl)-N-methylidenebenzenecarboximidamide
SMILESC=N/C(=N\SCOc1cc(C)c(NC2=NCCCN2)cc1C)c1ccc(CF)cc1
InChIInChI=1S/C22H26FN5OS/c1-15-12-20(16(2)11-19(15)27-22-25-9-4-10-26-22)29-14-30-28-21(24-3)18-7-5-17(13-23)6-8-18/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H2,25,26,27)/b28-21-
InChIKeyJFPRFDPGWDZFCP-HFTWOUSFSA-N
XLogP4.67
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-4-(fluoromethyl)-N-methylidenebenzenecarboximidamide?
The IUPAC name of N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-4-(fluoromethyl)-N-methylidenebenzenecarboximidamide (CID 145045057) is N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-4-(fluoromethyl)-N-methylidenebenzenecarboximidamide.
What is the SMILES notation for N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-4-(fluoromethyl)-N-methylidenebenzenecarboximidamide?
The canonical SMILES for N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-4-(fluoromethyl)-N-methylidenebenzenecarboximidamide is C=N/C(=N\SCOc1cc(C)c(NC2=NCCCN2)cc1C)c1ccc(CF)cc1.
What is the InChIKey of N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-4-(fluoromethyl)-N-methylidenebenzenecarboximidamide?
The InChIKey is JFPRFDPGWDZFCP-HFTWOUSFSA-N. The full InChI is InChI=1S/C22H26FN5OS/c1-15-12-20(16(2)11-19(15)27-22-25-9-4-10-26-22)29-14-30-28-21(24-3)18-7-5-17(13-23)6-8-18/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H2,25,26,27)/b28-21-.
What are the key properties of N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-4-(fluoromethyl)-N-methylidenebenzenecarboximidamide?
N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-4-(fluoromethyl)-N-methylidenebenzenecarboximidamide has a molecular weight of 427.55 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-4-(fluoromethyl)-N-methylidenebenzenecarboximidamide is sourced from PubChem (CID 145045057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).