[4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methylpyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C25H27N7O — CID 117084999

IUPAC[4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methylpyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(NCc2nc3ccccc3[nH]2)nc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C25H27N7O/c1-17-15-22(26-16-23-28-20-5-3-4-6-21(20)29-23)30-24(27-17)18-7-9-19(10-8-18)25(33)32-13-11-31(2)12-14-32/h3-10,15H,11-14,16H2,1-2H3,(H,28,29)(H,26,27,30)
InChIKeyCTZITUIDCMAHNB-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.33
Rot. Bonds5

About [4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methylpyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methylpyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 117084999) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is [4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methylpyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methylpyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID117084999
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name[4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methylpyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(NCc2nc3ccccc3[nH]2)nc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C25H27N7O/c1-17-15-22(26-16-23-28-20-5-3-4-6-21(20)29-23)30-24(27-17)18-7-9-19(10-8-18)25(33)32-13-11-31(2)12-14-32/h3-10,15H,11-14,16H2,1-2H3,(H,28,29)(H,26,27,30)
InChIKeyCTZITUIDCMAHNB-UHFFFAOYSA-N
XLogP3.33
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(E)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-oxoprop-1-enyl]-1H-quinoxalin-2-one
CID 11545851
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 44565640
N-(1H-benzimidazol-2-ylmethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 117093184
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methanone
CID 166206338
[4-[4-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117094568
N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-chlorobenzoyl)piperazine-1-carboxamide
CID 112815362
methyl 2-[[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]amino]methyl]-3H-benzimidazole-5-carboxylate
CID 127266672
N-(1H-benzimidazol-2-ylmethyl)-4-(2-propan-2-yltetrazol-5-yl)benzamide
CID 71829427
[4-(4-anilinopyrimidin-2-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117085240
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 71780606
[2-(1H-benzimidazol-2-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 4915258

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methylpyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methylpyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 117084999) is [4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methylpyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methylpyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methylpyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1cc(NCc2nc3ccccc3[nH]2)nc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)n1.
What is the InChIKey of [4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methylpyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is CTZITUIDCMAHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-17-15-22(26-16-23-28-20-5-3-4-6-21(20)29-23)30-24(27-17)18-7-9-19(10-8-18)25(33)32-13-11-31(2)12-14-32/h3-10,15H,11-14,16H2,1-2H3,(H,28,29)(H,26,27,30).
What are the key properties of [4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methylpyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methylpyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 441.54 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methylpyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 117084999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).