3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methylpropanamide

C22H28N6O2 — CID 155989906

IUPAC3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methylpropanamide
SMILESCc1cc(C)c2nc(CCC(=O)N(C)CC3(O)CCN(c4ncccn4)C3)[nH]c2c1
InChIInChI=1S/C22H28N6O2/c1-15-11-16(2)20-17(12-15)25-18(26-20)5-6-19(29)27(3)13-22(30)7-10-28(14-22)21-23-8-4-9-24-21/h4,8-9,11-12,30H,5-7,10,13-14H2,1-3H3,(H,25,26)
InChIKeyBOXPVFWICKZMEK-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.00
Rot. Bonds6

About 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methylpropanamide

3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methylpropanamide (PubChem CID 155989906) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methylpropanamide
PubChem CID155989906
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methylpropanamide
SMILESCc1cc(C)c2nc(CCC(=O)N(C)CC3(O)CCN(c4ncccn4)C3)[nH]c2c1
InChIInChI=1S/C22H28N6O2/c1-15-11-16(2)20-17(12-15)25-18(26-20)5-6-19(29)27(3)13-22(30)7-10-28(14-22)21-23-8-4-9-24-21/h4,8-9,11-12,30H,5-7,10,13-14H2,1-3H3,(H,25,26)
InChIKeyBOXPVFWICKZMEK-UHFFFAOYSA-N
XLogP2.00
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methylpropanamide?
The IUPAC name of 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methylpropanamide (CID 155989906) is 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methylpropanamide is Cc1cc(C)c2nc(CCC(=O)N(C)CC3(O)CCN(c4ncccn4)C3)[nH]c2c1.
What is the InChIKey of 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methylpropanamide?
The InChIKey is BOXPVFWICKZMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-15-11-16(2)20-17(12-15)25-18(26-20)5-6-19(29)27(3)13-22(30)7-10-28(14-22)21-23-8-4-9-24-21/h4,8-9,11-12,30H,5-7,10,13-14H2,1-3H3,(H,25,26).
What are the key properties of 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methylpropanamide?
3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methylpropanamide has a molecular weight of 408.51 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methylpropanamide is sourced from PubChem (CID 155989906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).