methane;N-methyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;N-methyl-1H-benzimidazol-2-amine;N-(N'-methylcarbamimidoyl)formamide;2-methylguanidine;N-methyl-1H-imidazo[4,5-b]pyridin-2-amine;N-methyl-1H-imidazol-2-amine;N-methylpyrimidin-2-amine

C39H68N22O — CID 158306051

IUPACmethane;N-methyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;N-methyl-1H-benzimidazol-2-amine;N-(N'-methylcarbamimidoyl)formamide;2-methylguanidine;N-methyl-1H-imidazo[4,5-b]pyridin-2-amine;N-methyl-1H-imidazol-2-amine;N-methylpyrimidin-2-amine
SMILESC.C.C/N=C(\N)NC=O.CN=C(N)N.CN=C1NC2CCCCC2N1.CNc1nc2ccccc2[nH]1.CNc1nc2ncccc2[nH]1.CNc1ncc[nH]1.CNc1ncccn1
InChIInChI=1S/C8H15N3.C8H9N3.C7H8N4.C5H7N3.C4H7N3.C3H7N3O.C2H7N3.2CH4/c2*1-9-8-10-6-4-2-3-5-7(6)11-8;1-8-7-10-5-3-2-4-9-6(5)11-7;1-6-5-7-3-2-4-8-5;1-5-4-6-2-3-7-4;1-5-3(4)6-2-7;1-5-2(3)4;;/h6-7H,2-5H2,1H3,(H2,9,10,11);2-5H,1H3,(H2,9,10,11);2-4H,1H3,(H2,8,9,10,11);2-4H,1H3,(H,6,7,8);2-3H,1H3,(H2,5,6,7);2H,1H3,(H3,4,5,6,7);1H3,(H4,3,4,5);2*1H4
InChIKeyGNCBNFFVLJMHEP-UHFFFAOYSA-N
MW861.13 g/mol
LogP2.89
Rot. Bonds5

About methane;N-methyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;N-methyl-1H-benzimidazol-2-amine;N-(N'-methylcarbamimidoyl)formamide;2-methylguanidine;N-methyl-1H-imidazo[4,5-b]pyridin-2-amine;N-methyl-1H-imidazol-2-amine;N-methylpyrimidin-2-amine

methane;N-methyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;N-methyl-1H-benzimidazol-2-amine;N-(N'-methylcarbamimidoyl)formamide;2-methylguanidine;N-methyl-1H-imidazo[4,5-b]pyridin-2-amine;N-methyl-1H-imidazol-2-amine;N-methylpyrimidin-2-amine (PubChem CID 158306051) has the molecular formula C39H68N22O and a molecular weight of 861.13 g/mol. Its IUPAC name is methane;N-methyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;N-methyl-1H-benzimidazol-2-amine;N-(N'-methylcarbamimidoyl)formamide;2-methylguanidine;N-methyl-1H-imidazo[4,5-b]pyridin-2-amine;N-methyl-1H-imidazol-2-amine;N-methylpyrimidin-2-amine.

Molecular Properties

Compound Namemethane;N-methyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;N-methyl-1H-benzimidazol-2-amine;N-(N'-methylcarbamimidoyl)formamide;2-methylguanidine;N-methyl-1H-imidazo[4,5-b]pyridin-2-amine;N-methyl-1H-imidazol-2-amine;N-methylpyrimidin-2-amine
PubChem CID158306051
Molecular FormulaC39H68N22O
Molecular Weight861.13 g/mol
Exact Mass860.59
IUPAC Namemethane;N-methyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;N-methyl-1H-benzimidazol-2-amine;N-(N'-methylcarbamimidoyl)formamide;2-methylguanidine;N-methyl-1H-imidazo[4,5-b]pyridin-2-amine;N-methyl-1H-imidazol-2-amine;N-methylpyrimidin-2-amine
SMILESC.C.C/N=C(\N)NC=O.CN=C(N)N.CN=C1NC2CCCCC2N1.CNc1nc2ccccc2[nH]1.CNc1nc2ncccc2[nH]1.CNc1ncc[nH]1.CNc1ncccn1
InChIInChI=1S/C8H15N3.C8H9N3.C7H8N4.C5H7N3.C4H7N3.C3H7N3O.C2H7N3.2CH4/c2*1-9-8-10-6-4-2-3-5-7(6)11-8;1-8-7-10-5-3-2-4-9-6(5)11-7;1-6-5-7-3-2-4-8-5;1-5-4-6-2-3-7-4;1-5-3(4)6-2-7;1-5-2(3)4;;/h6-7H,2-5H2,1H3,(H2,9,10,11);2-5H,1H3,(H2,9,10,11);2-4H,1H3,(H2,8,9,10,11);2-4H,1H3,(H,6,7,8);2-3H,1H3,(H2,5,6,7);2H,1H3,(H3,4,5,6,7);1H3,(H4,3,4,5);2*1H4
InChIKeyGNCBNFFVLJMHEP-UHFFFAOYSA-N
XLogP2.89
TPSA341.13 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.13
LogP ≤ 52.89
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methane;N-methyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;N-methyl-1H-benzimidazol-2-amine;N-(N'-methylcarbamimidoyl)formamide;2-methylguanidine;N-methyl-1H-imidazo[4,5-b]pyridin-2-amine;N-methyl-1H-imidazol-2-amine;N-methylpyrimidin-2-amine with MolForge

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Related Compounds

N-[4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)phenyl]-1H-benzimidazol-2-amine
CID 90645024
2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-7H-purine-2,8-diamine
CID 54760382
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-pyridin-3-ylurea
CID 57539065
1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(7H-purin-2-yl)urea
CID 151976278
(R)-N-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)-N-methyl-3H-imidazo[4,5-b]pyridin-5-amine
CID 86692156
1,3-bis(4-(1H-imidazo[4,5-c]pyridin-2-yl)phenyl)urea
CID 44406531
N-(1H-benzimidazol-2-yl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide
CID 44420707
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-9-pyridin-3-ylpurin-6-amine
CID 145963824
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-9-(2-methyl-4-pyridinyl)purin-6-amine
CID 145965497
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-[4-(methylamino)piperidin-1-yl]purin-6-amine
CID 145966621
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(2-methyl-4-pyridinyl)-2-morpholin-4-ylpurin-6-amine
CID 145966880
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-9-pyridin-4-ylpurin-6-amine
CID 145971011

Frequently Asked Questions

What is the IUPAC name of methane;N-methyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;N-methyl-1H-benzimidazol-2-amine;N-(N'-methylcarbamimidoyl)formamide;2-methylguanidine;N-methyl-1H-imidazo[4,5-b]pyridin-2-amine;N-methyl-1H-imidazol-2-amine;N-methylpyrimidin-2-amine?
The IUPAC name of methane;N-methyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;N-methyl-1H-benzimidazol-2-amine;N-(N'-methylcarbamimidoyl)formamide;2-methylguanidine;N-methyl-1H-imidazo[4,5-b]pyridin-2-amine;N-methyl-1H-imidazol-2-amine;N-methylpyrimidin-2-amine (CID 158306051) is methane;N-methyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;N-methyl-1H-benzimidazol-2-amine;N-(N'-methylcarbamimidoyl)formamide;2-methylguanidine;N-methyl-1H-imidazo[4,5-b]pyridin-2-amine;N-methyl-1H-imidazol-2-amine;N-methylpyrimidin-2-amine.
What is the SMILES notation for methane;N-methyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;N-methyl-1H-benzimidazol-2-amine;N-(N'-methylcarbamimidoyl)formamide;2-methylguanidine;N-methyl-1H-imidazo[4,5-b]pyridin-2-amine;N-methyl-1H-imidazol-2-amine;N-methylpyrimidin-2-amine?
The canonical SMILES for methane;N-methyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;N-methyl-1H-benzimidazol-2-amine;N-(N'-methylcarbamimidoyl)formamide;2-methylguanidine;N-methyl-1H-imidazo[4,5-b]pyridin-2-amine;N-methyl-1H-imidazol-2-amine;N-methylpyrimidin-2-amine is C.C.C/N=C(\N)NC=O.CN=C(N)N.CN=C1NC2CCCCC2N1.CNc1nc2ccccc2[nH]1.CNc1nc2ncccc2[nH]1.CNc1ncc[nH]1.CNc1ncccn1.
What is the InChIKey of methane;N-methyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;N-methyl-1H-benzimidazol-2-amine;N-(N'-methylcarbamimidoyl)formamide;2-methylguanidine;N-methyl-1H-imidazo[4,5-b]pyridin-2-amine;N-methyl-1H-imidazol-2-amine;N-methylpyrimidin-2-amine?
The InChIKey is GNCBNFFVLJMHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3.C8H9N3.C7H8N4.C5H7N3.C4H7N3.C3H7N3O.C2H7N3.2CH4/c2*1-9-8-10-6-4-2-3-5-7(6)11-8;1-8-7-10-5-3-2-4-9-6(5)11-7;1-6-5-7-3-2-4-8-5;1-5-4-6-2-3-7-4;1-5-3(4)6-2-7;1-5-2(3)4;;/h6-7H,2-5H2,1H3,(H2,9,10,11);2-5H,1H3,(H2,9,10,11);2-4H,1H3,(H2,8,9,10,11);2-4H,1H3,(H,6,7,8);2-3H,1H3,(H2,5,6,7);2H,1H3,(H3,4,5,6,7);1H3,(H4,3,4,5);2*1H4.
What are the key properties of methane;N-methyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;N-methyl-1H-benzimidazol-2-amine;N-(N'-methylcarbamimidoyl)formamide;2-methylguanidine;N-methyl-1H-imidazo[4,5-b]pyridin-2-amine;N-methyl-1H-imidazol-2-amine;N-methylpyrimidin-2-amine?
methane;N-methyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;N-methyl-1H-benzimidazol-2-amine;N-(N'-methylcarbamimidoyl)formamide;2-methylguanidine;N-methyl-1H-imidazo[4,5-b]pyridin-2-amine;N-methyl-1H-imidazol-2-amine;N-methylpyrimidin-2-amine has a molecular weight of 861.13 g/mol, XLogP of 2.89, 5 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-methyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;N-methyl-1H-benzimidazol-2-amine;N-(N'-methylcarbamimidoyl)formamide;2-methylguanidine;N-methyl-1H-imidazo[4,5-b]pyridin-2-amine;N-methyl-1H-imidazol-2-amine;N-methylpyrimidin-2-amine is sourced from PubChem (CID 158306051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).