5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine

C22H30N6O — CID 24804548

IUPAC5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
SMILESCOc1ccc2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1
InChIInChI=1S/C22H30N6O/c1-15-18(21-26-19-7-6-17(29-3)13-20(19)27-21)14-24-22(25-15)23-10-4-5-16-8-11-28(2)12-9-16/h6-7,13-14,16H,4-5,8-12H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyRDJBCNLPTKFHQB-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.87
Rot. Bonds7

About 5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine

5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine (PubChem CID 24804548) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
PubChem CID24804548
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
SMILESCOc1ccc2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1
InChIInChI=1S/C22H30N6O/c1-15-18(21-26-19-7-6-17(29-3)13-20(19)27-21)14-24-22(25-15)23-10-4-5-16-8-11-28(2)12-9-16/h6-7,13-14,16H,4-5,8-12H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyRDJBCNLPTKFHQB-UHFFFAOYSA-N
XLogP3.87
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24804884
methyl [2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazol-5-yl] carbonate
CID 68657468
5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 123981911
carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid
CID 157292636
ethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid
CID 157231341
2-(2,5-dimethylphenyl)-6-methoxy-1H-benzimidazole
CID 65017877
methyl 2-[6-[methyl-[3-(1-methylpiperidin-4-yl)propyl]amino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate
CID 24751754
5-(6-tert-butyl-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-1,2-dihydropyridin-2-amine
CID 143556403
2-methyl-4-[3-(1-methylpiperidin-4-yl)propylamino]benzaldehyde
CID 87259784
5-(4,6-dimethyl-1H-benzimidazol-2-yl)-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24803713
5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole
CID 59812220
6-methoxy-2-naphthalen-1-yl-1H-benzimidazole
CID 65017512

Frequently Asked Questions

What is the IUPAC name of 5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine?
The IUPAC name of 5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine (CID 24804548) is 5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine.
What is the SMILES notation for 5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine?
The canonical SMILES for 5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine is COc1ccc2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1.
What is the InChIKey of 5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine?
The InChIKey is RDJBCNLPTKFHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-15-18(21-26-19-7-6-17(29-3)13-20(19)27-21)14-24-22(25-15)23-10-4-5-16-8-11-28(2)12-9-16/h6-7,13-14,16H,4-5,8-12H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of 5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine?
5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine has a molecular weight of 394.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine is sourced from PubChem (CID 24804548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).