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

C22H29ClN6 — CID 24804884

IUPAC5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
SMILESCc1cc2[nH]c(-c3cnc(NCCCC4CCN(C)CC4)nc3C)nc2cc1Cl
InChIInChI=1S/C22H29ClN6/c1-14-11-19-20(12-18(14)23)28-21(27-19)17-13-25-22(26-15(17)2)24-8-4-5-16-6-9-29(3)10-7-16/h11-13,16H,4-10H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyMXPGCFADRFAYSU-UHFFFAOYSA-N
MW412.97 g/mol
LogP4.82
Rot. Bonds6

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

5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine (PubChem CID 24804884) has the molecular formula C22H29ClN6 and a molecular weight of 412.97 g/mol. Its IUPAC name is 5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
PubChem CID24804884
Molecular FormulaC22H29ClN6
Molecular Weight412.97 g/mol
Exact Mass412.21
IUPAC Name5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
SMILESCc1cc2[nH]c(-c3cnc(NCCCC4CCN(C)CC4)nc3C)nc2cc1Cl
InChIInChI=1S/C22H29ClN6/c1-14-11-19-20(12-18(14)23)28-21(27-19)17-13-25-22(26-15(17)2)24-8-4-5-16-6-9-29(3)10-7-16/h11-13,16H,4-10H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyMXPGCFADRFAYSU-UHFFFAOYSA-N
XLogP4.82
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24804548
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
2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole
CID 11407300
5-(4,6-dimethyl-1H-benzimidazol-2-yl)-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24803713
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
2,4-dimethyl-5H-pyrimidin-5-ide;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;3-(1-methylpiperidin-4-yl)propan-1-amine;yttrium
CID 160679585
5-chloro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazol-5-yl]-1H-benzimidazole
CID 42638420
methyl [2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazol-5-yl] carbonate
CID 68657468
5-isocyano-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;thiohypoiodous acid
CID 159240545
5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole
CID 59812220
2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-3H-benzimidazole-5-carboxylic acid
CID 68875766

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine?
The IUPAC name of 5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine (CID 24804884) is 5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine.
What is the SMILES notation for 5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine?
The canonical SMILES for 5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine is Cc1cc2[nH]c(-c3cnc(NCCCC4CCN(C)CC4)nc3C)nc2cc1Cl.
What is the InChIKey of 5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine?
The InChIKey is MXPGCFADRFAYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6/c1-14-11-19-20(12-18(14)23)28-21(27-19)17-13-25-22(26-15(17)2)24-8-4-5-16-6-9-29(3)10-7-16/h11-13,16H,4-10H2,1-3H3,(H,27,28)(H,24,25,26).
What are the key properties of 5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine?
5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine has a molecular weight of 412.97 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine is sourced from PubChem (CID 24804884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).