[[1,6-dimethyl-3-(4-propan-2-ylsulfinylphenyl)-2H-pyrazin-5-yl]-(methylamino)methyl] 2-methyl-4-(methylaminomethyl)benzenecarboximidate

C27H37N5O2S — CID 135270503

IUPAC[[1,6-dimethyl-3-(4-propan-2-ylsulfinylphenyl)-2H-pyrazin-5-yl]-(methylamino)methyl] 2-methyl-4-(methylaminomethyl)benzenecarboximidate
SMILES[H]/N=C(/OC(NC)C1=C(C)N(C)CC(c2ccc(S(=O)C(C)C)cc2)=N1)c1ccc(CNC)cc1C
InChIInChI=1S/C27H37N5O2S/c1-17(2)35(33)22-11-9-21(10-12-22)24-16-32(7)19(4)25(31-24)27(30-6)34-26(28)23-13-8-20(15-29-5)14-18(23)3/h8-14,17,27-30H,15-16H2,1-7H3/b28-26+
InChIKeyYJRPIQTWZYIOJY-BYCLXTJYSA-N
MW495.69 g/mol
LogP3.78
Rot. Bonds9

About [[1,6-dimethyl-3-(4-propan-2-ylsulfinylphenyl)-2H-pyrazin-5-yl]-(methylamino)methyl] 2-methyl-4-(methylaminomethyl)benzenecarboximidate

[[1,6-dimethyl-3-(4-propan-2-ylsulfinylphenyl)-2H-pyrazin-5-yl]-(methylamino)methyl] 2-methyl-4-(methylaminomethyl)benzenecarboximidate (PubChem CID 135270503) has the molecular formula C27H37N5O2S and a molecular weight of 495.69 g/mol. Its IUPAC name is [[1,6-dimethyl-3-(4-propan-2-ylsulfinylphenyl)-2H-pyrazin-5-yl]-(methylamino)methyl] 2-methyl-4-(methylaminomethyl)benzenecarboximidate.

Molecular Properties

Compound Name[[1,6-dimethyl-3-(4-propan-2-ylsulfinylphenyl)-2H-pyrazin-5-yl]-(methylamino)methyl] 2-methyl-4-(methylaminomethyl)benzenecarboximidate
PubChem CID135270503
Molecular FormulaC27H37N5O2S
Molecular Weight495.69 g/mol
Exact Mass495.27
IUPAC Name[[1,6-dimethyl-3-(4-propan-2-ylsulfinylphenyl)-2H-pyrazin-5-yl]-(methylamino)methyl] 2-methyl-4-(methylaminomethyl)benzenecarboximidate
SMILES[H]/N=C(/OC(NC)C1=C(C)N(C)CC(c2ccc(S(=O)C(C)C)cc2)=N1)c1ccc(CNC)cc1C
InChIInChI=1S/C27H37N5O2S/c1-17(2)35(33)22-11-9-21(10-12-22)24-16-32(7)19(4)25(31-24)27(30-6)34-26(28)23-13-8-20(15-29-5)14-18(23)3/h8-14,17,27-30H,15-16H2,1-7H3/b28-26+
InChIKeyYJRPIQTWZYIOJY-BYCLXTJYSA-N
XLogP3.78
TPSA89.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of [[1,6-dimethyl-3-(4-propan-2-ylsulfinylphenyl)-2H-pyrazin-5-yl]-(methylamino)methyl] 2-methyl-4-(methylaminomethyl)benzenecarboximidate?
The IUPAC name of [[1,6-dimethyl-3-(4-propan-2-ylsulfinylphenyl)-2H-pyrazin-5-yl]-(methylamino)methyl] 2-methyl-4-(methylaminomethyl)benzenecarboximidate (CID 135270503) is [[1,6-dimethyl-3-(4-propan-2-ylsulfinylphenyl)-2H-pyrazin-5-yl]-(methylamino)methyl] 2-methyl-4-(methylaminomethyl)benzenecarboximidate.
What is the SMILES notation for [[1,6-dimethyl-3-(4-propan-2-ylsulfinylphenyl)-2H-pyrazin-5-yl]-(methylamino)methyl] 2-methyl-4-(methylaminomethyl)benzenecarboximidate?
The canonical SMILES for [[1,6-dimethyl-3-(4-propan-2-ylsulfinylphenyl)-2H-pyrazin-5-yl]-(methylamino)methyl] 2-methyl-4-(methylaminomethyl)benzenecarboximidate is [H]/N=C(/OC(NC)C1=C(C)N(C)CC(c2ccc(S(=O)C(C)C)cc2)=N1)c1ccc(CNC)cc1C.
What is the InChIKey of [[1,6-dimethyl-3-(4-propan-2-ylsulfinylphenyl)-2H-pyrazin-5-yl]-(methylamino)methyl] 2-methyl-4-(methylaminomethyl)benzenecarboximidate?
The InChIKey is YJRPIQTWZYIOJY-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H37N5O2S/c1-17(2)35(33)22-11-9-21(10-12-22)24-16-32(7)19(4)25(31-24)27(30-6)34-26(28)23-13-8-20(15-29-5)14-18(23)3/h8-14,17,27-30H,15-16H2,1-7H3/b28-26+.
What are the key properties of [[1,6-dimethyl-3-(4-propan-2-ylsulfinylphenyl)-2H-pyrazin-5-yl]-(methylamino)methyl] 2-methyl-4-(methylaminomethyl)benzenecarboximidate?
[[1,6-dimethyl-3-(4-propan-2-ylsulfinylphenyl)-2H-pyrazin-5-yl]-(methylamino)methyl] 2-methyl-4-(methylaminomethyl)benzenecarboximidate has a molecular weight of 495.69 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1,6-dimethyl-3-(4-propan-2-ylsulfinylphenyl)-2H-pyrazin-5-yl]-(methylamino)methyl] 2-methyl-4-(methylaminomethyl)benzenecarboximidate is sourced from PubChem (CID 135270503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).