3-[[(6-chloro-3-pyridinyl)methylamino]-(4-hydroxyanilino)methylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazole-2-thione

C24H26ClN7OS — CID 136657292

IUPAC3-[[(6-chloro-3-pyridinyl)methylamino]-(4-hydroxyanilino)methylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazole-2-thione
SMILES[H]/N=c1/c(=C(NCc2ccc(Cl)nc2)Nc2ccc(O)cc2)c(=S)n(C)c2n1C1CCCCC1N=2
InChIInChI=1S/C24H26ClN7OS/c1-31-23(34)20(21(26)32-18-5-3-2-4-17(18)30-24(31)32)22(29-15-7-9-16(33)10-8-15)28-13-14-6-11-19(25)27-12-14/h6-12,17-18,26,28-29,33H,2-5,13H2,1H3/b22-20?,26-21-
InChIKeyNMXPKGMPBOQTLT-MGIPTRCJSA-N
MW496.04 g/mol
LogP2.87
Rot. Bonds5

About 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-hydroxyanilino)methylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazole-2-thione

3-[[(6-chloro-3-pyridinyl)methylamino]-(4-hydroxyanilino)methylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazole-2-thione (PubChem CID 136657292) has the molecular formula C24H26ClN7OS and a molecular weight of 496.04 g/mol. Its IUPAC name is 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-hydroxyanilino)methylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazole-2-thione.

Molecular Properties

Compound Name3-[[(6-chloro-3-pyridinyl)methylamino]-(4-hydroxyanilino)methylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazole-2-thione
PubChem CID136657292
Molecular FormulaC24H26ClN7OS
Molecular Weight496.04 g/mol
Exact Mass495.16
IUPAC Name3-[[(6-chloro-3-pyridinyl)methylamino]-(4-hydroxyanilino)methylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazole-2-thione
SMILES[H]/N=c1/c(=C(NCc2ccc(Cl)nc2)Nc2ccc(O)cc2)c(=S)n(C)c2n1C1CCCCC1N=2
InChIInChI=1S/C24H26ClN7OS/c1-31-23(34)20(21(26)32-18-5-3-2-4-17(18)30-24(31)32)22(29-15-7-9-16(33)10-8-15)28-13-14-6-11-19(25)27-12-14/h6-12,17-18,26,28-29,33H,2-5,13H2,1H3/b22-20?,26-21-
InChIKeyNMXPKGMPBOQTLT-MGIPTRCJSA-N
XLogP2.87
TPSA103.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.04
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-hydroxyanilino)methylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazole-2-thione?
The IUPAC name of 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-hydroxyanilino)methylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazole-2-thione (CID 136657292) is 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-hydroxyanilino)methylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazole-2-thione.
What is the SMILES notation for 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-hydroxyanilino)methylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazole-2-thione?
The canonical SMILES for 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-hydroxyanilino)methylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazole-2-thione is [H]/N=c1/c(=C(NCc2ccc(Cl)nc2)Nc2ccc(O)cc2)c(=S)n(C)c2n1C1CCCCC1N=2.
What is the InChIKey of 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-hydroxyanilino)methylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazole-2-thione?
The InChIKey is NMXPKGMPBOQTLT-MGIPTRCJSA-N. The full InChI is InChI=1S/C24H26ClN7OS/c1-31-23(34)20(21(26)32-18-5-3-2-4-17(18)30-24(31)32)22(29-15-7-9-16(33)10-8-15)28-13-14-6-11-19(25)27-12-14/h6-12,17-18,26,28-29,33H,2-5,13H2,1H3/b22-20?,26-21-.
What are the key properties of 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-hydroxyanilino)methylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazole-2-thione?
3-[[(6-chloro-3-pyridinyl)methylamino]-(4-hydroxyanilino)methylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazole-2-thione has a molecular weight of 496.04 g/mol, XLogP of 2.87, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-hydroxyanilino)methylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazole-2-thione is sourced from PubChem (CID 136657292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).