N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-5-(1-methylcyclopropyl)-N-methylidenepyrazine-2-carboximidamide

C23H29N7OS — CID 145045176

IUPACN'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-5-(1-methylcyclopropyl)-N-methylidenepyrazine-2-carboximidamide
SMILESC=N/C(=N\SCOc1cc(C)c(NC2=NCCCN2)cc1C)c1cnc(C2(C)CC2)cn1
InChIInChI=1S/C23H29N7OS/c1-15-11-19(16(2)10-17(15)29-22-25-8-5-9-26-22)31-14-32-30-21(24-4)18-12-28-20(13-27-18)23(3)6-7-23/h10-13H,4-9,14H2,1-3H3,(H2,25,26,29)/b30-21-
InChIKeyUWTKCEYQXVEJSQ-OFWBYEQRSA-N
MW451.60 g/mol
LogP4.04
Rot. Bonds7

About N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-5-(1-methylcyclopropyl)-N-methylidenepyrazine-2-carboximidamide

N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-5-(1-methylcyclopropyl)-N-methylidenepyrazine-2-carboximidamide (PubChem CID 145045176) has the molecular formula C23H29N7OS and a molecular weight of 451.60 g/mol. Its IUPAC name is N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-5-(1-methylcyclopropyl)-N-methylidenepyrazine-2-carboximidamide.

Molecular Properties

Compound NameN'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-5-(1-methylcyclopropyl)-N-methylidenepyrazine-2-carboximidamide
PubChem CID145045176
Molecular FormulaC23H29N7OS
Molecular Weight451.60 g/mol
Exact Mass451.22
IUPAC NameN'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-5-(1-methylcyclopropyl)-N-methylidenepyrazine-2-carboximidamide
SMILESC=N/C(=N\SCOc1cc(C)c(NC2=NCCCN2)cc1C)c1cnc(C2(C)CC2)cn1
InChIInChI=1S/C23H29N7OS/c1-15-11-19(16(2)10-17(15)29-22-25-8-5-9-26-22)31-14-32-30-21(24-4)18-12-28-20(13-27-18)23(3)6-7-23/h10-13H,4-9,14H2,1-3H3,(H2,25,26,29)/b30-21-
InChIKeyUWTKCEYQXVEJSQ-OFWBYEQRSA-N
XLogP4.04
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-5-(1-methylcyclopropyl)-N-methylidenepyrazine-2-carboximidamide?
The IUPAC name of N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-5-(1-methylcyclopropyl)-N-methylidenepyrazine-2-carboximidamide (CID 145045176) is N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-5-(1-methylcyclopropyl)-N-methylidenepyrazine-2-carboximidamide.
What is the SMILES notation for N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-5-(1-methylcyclopropyl)-N-methylidenepyrazine-2-carboximidamide?
The canonical SMILES for N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-5-(1-methylcyclopropyl)-N-methylidenepyrazine-2-carboximidamide is C=N/C(=N\SCOc1cc(C)c(NC2=NCCCN2)cc1C)c1cnc(C2(C)CC2)cn1.
What is the InChIKey of N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-5-(1-methylcyclopropyl)-N-methylidenepyrazine-2-carboximidamide?
The InChIKey is UWTKCEYQXVEJSQ-OFWBYEQRSA-N. The full InChI is InChI=1S/C23H29N7OS/c1-15-11-19(16(2)10-17(15)29-22-25-8-5-9-26-22)31-14-32-30-21(24-4)18-12-28-20(13-27-18)23(3)6-7-23/h10-13H,4-9,14H2,1-3H3,(H2,25,26,29)/b30-21-.
What are the key properties of N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-5-(1-methylcyclopropyl)-N-methylidenepyrazine-2-carboximidamide?
N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-5-(1-methylcyclopropyl)-N-methylidenepyrazine-2-carboximidamide has a molecular weight of 451.60 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]-5-(1-methylcyclopropyl)-N-methylidenepyrazine-2-carboximidamide is sourced from PubChem (CID 145045176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).