3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one

C25H27ClN6O3S — CID 136628325

IUPAC3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one
SMILES[H]/N=c1/c(=C(NCc2ccc(Cl)nc2)S(=O)c2ccc(OC)cc2)c(=O)n(C)c2n1C1CCCCC1N=2
InChIInChI=1S/C25H27ClN6O3S/c1-31-24(33)21(22(27)32-19-6-4-3-5-18(19)30-25(31)32)23(29-14-15-7-12-20(26)28-13-15)36(34)17-10-8-16(35-2)9-11-17/h7-13,18-19,27,29H,3-6,14H2,1-2H3/b23-21?,27-22-
InChIKeyQACNWADVMFBYJJ-ZDGZPEBPSA-N
MW527.05 g/mol
LogP1.50
Rot. Bonds6

About 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one

3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one (PubChem CID 136628325) has the molecular formula C25H27ClN6O3S and a molecular weight of 527.05 g/mol. Its IUPAC name is 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one.

Molecular Properties

Compound Name3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one
PubChem CID136628325
Molecular FormulaC25H27ClN6O3S
Molecular Weight527.05 g/mol
Exact Mass526.16
IUPAC Name3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one
SMILES[H]/N=c1/c(=C(NCc2ccc(Cl)nc2)S(=O)c2ccc(OC)cc2)c(=O)n(C)c2n1C1CCCCC1N=2
InChIInChI=1S/C25H27ClN6O3S/c1-31-24(33)21(22(27)32-19-6-4-3-5-18(19)30-25(31)32)23(29-14-15-7-12-20(26)28-13-15)36(34)17-10-8-16(35-2)9-11-17/h7-13,18-19,27,29H,3-6,14H2,1-2H3/b23-21?,27-22-
InChIKeyQACNWADVMFBYJJ-ZDGZPEBPSA-N
XLogP1.50
TPSA114.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.05
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
(3Z)-3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one;bis(4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one);8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;(6Z)-5-imino-2,3,8-trimethyl-6-[[(1-methylpyrrolidin-3-yl)methylamino]-phenylsulfanylmethylidene]-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one
CID 161266956
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170723
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 111182055
(6-chloro-3-pyridinyl)methylcarbamodithioic acid
CID 11807317
2-chloro-5-(2-methylpropyl)pyridine;1-methoxy-4-(2-methylpropyl)benzene
CID 161342244
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 40657001
N-[(6-chloro-3-pyridinyl)methyl]cyclohexanamine
CID 59828914
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 5030904
5-[5-[(6-chloro-3-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-2-cyclopentyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 137203150
5-[(6-chloro-3-pyridinyl)methyl]-2-(4-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 44589392
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one?
The IUPAC name of 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one (CID 136628325) is 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one.
What is the SMILES notation for 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one?
The canonical SMILES for 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one is [H]/N=c1/c(=C(NCc2ccc(Cl)nc2)S(=O)c2ccc(OC)cc2)c(=O)n(C)c2n1C1CCCCC1N=2.
What is the InChIKey of 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one?
The InChIKey is QACNWADVMFBYJJ-ZDGZPEBPSA-N. The full InChI is InChI=1S/C25H27ClN6O3S/c1-31-24(33)21(22(27)32-19-6-4-3-5-18(19)30-25(31)32)23(29-14-15-7-12-20(26)28-13-15)36(34)17-10-8-16(35-2)9-11-17/h7-13,18-19,27,29H,3-6,14H2,1-2H3/b23-21?,27-22-.
What are the key properties of 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one?
3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one has a molecular weight of 527.05 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one is sourced from PubChem (CID 136628325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).