5-[3-[2-[(1-methylbenzimidazol-2-yl)methylamino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide

C24H25N7O — CID 162055831

IUPAC5-[3-[2-[(1-methylbenzimidazol-2-yl)methylamino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
SMILES[H]/N=C(\N)CC(=O)CCc1cccc(-c2cnc(NCc3nc4ccccc4n3C)nc2)c1
InChIInChI=1S/C24H25N7O/c1-31-21-8-3-2-7-20(21)30-23(31)15-29-24-27-13-18(14-28-24)17-6-4-5-16(11-17)9-10-19(32)12-22(25)26/h2-8,11,13-14H,9-10,12,15H2,1H3,(H3,25,26)(H,27,28,29)
InChIKeyYZDYEQBKGNOCCV-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.47
Rot. Bonds9

About 5-[3-[2-[(1-methylbenzimidazol-2-yl)methylamino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide

5-[3-[2-[(1-methylbenzimidazol-2-yl)methylamino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide (PubChem CID 162055831) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is 5-[3-[2-[(1-methylbenzimidazol-2-yl)methylamino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide.

Molecular Properties

Compound Name5-[3-[2-[(1-methylbenzimidazol-2-yl)methylamino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
PubChem CID162055831
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name5-[3-[2-[(1-methylbenzimidazol-2-yl)methylamino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
SMILES[H]/N=C(\N)CC(=O)CCc1cccc(-c2cnc(NCc3nc4ccccc4n3C)nc2)c1
InChIInChI=1S/C24H25N7O/c1-31-21-8-3-2-7-20(21)30-23(31)15-29-24-27-13-18(14-28-24)17-6-4-5-16(11-17)9-10-19(32)12-22(25)26/h2-8,11,13-14H,9-10,12,15H2,1H3,(H3,25,26)(H,27,28,29)
InChIKeyYZDYEQBKGNOCCV-UHFFFAOYSA-N
XLogP3.47
TPSA122.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-5-[3-[2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]pentanimidamide
CID 161222794
5-[3-[2-[2-hydroxyethyl(methyl)amino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
CID 147606694
5-[3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
CID 148605981
5-[3-(chloromethyl)phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 67345262
3-(3-fluorophenyl)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 110711966
4-[(1-methylbenzimidazol-2-yl)methylamino]benzamide
CID 63757268
2-[4-[5-[3-(5-amino-5-imino-3-oxopentyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 152860867
methyl 2-[3-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]acetate
CID 75518351
3-oxo-5-[3-[2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]pentanimidamide
CID 152789796
3-[1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]benzimidazol-2-yl]propanoic acid
CID 21193921
3-(3,4-dimethoxyphenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide
CID 24634750
6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]pyridin-3-amine
CID 103825773

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[(1-methylbenzimidazol-2-yl)methylamino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide?
The IUPAC name of 5-[3-[2-[(1-methylbenzimidazol-2-yl)methylamino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide (CID 162055831) is 5-[3-[2-[(1-methylbenzimidazol-2-yl)methylamino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide.
What is the SMILES notation for 5-[3-[2-[(1-methylbenzimidazol-2-yl)methylamino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide?
The canonical SMILES for 5-[3-[2-[(1-methylbenzimidazol-2-yl)methylamino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide is [H]/N=C(\N)CC(=O)CCc1cccc(-c2cnc(NCc3nc4ccccc4n3C)nc2)c1.
What is the InChIKey of 5-[3-[2-[(1-methylbenzimidazol-2-yl)methylamino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide?
The InChIKey is YZDYEQBKGNOCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c1-31-21-8-3-2-7-20(21)30-23(31)15-29-24-27-13-18(14-28-24)17-6-4-5-16(11-17)9-10-19(32)12-22(25)26/h2-8,11,13-14H,9-10,12,15H2,1H3,(H3,25,26)(H,27,28,29).
What are the key properties of 5-[3-[2-[(1-methylbenzimidazol-2-yl)methylamino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide?
5-[3-[2-[(1-methylbenzimidazol-2-yl)methylamino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide has a molecular weight of 427.51 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[(1-methylbenzimidazol-2-yl)methylamino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide is sourced from PubChem (CID 162055831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).