N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-1-(2-methoxyethyl)-N-methylbenzimidazole-5-carboxamide

C21H26N6O3 — CID 155989907

IUPACN-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-1-(2-methoxyethyl)-N-methylbenzimidazole-5-carboxamide
SMILESCOCCn1cnc2cc(C(=O)N(C)CC3(O)CCN(c4ncccn4)C3)ccc21
InChIInChI=1S/C21H26N6O3/c1-25(13-21(29)6-9-26(14-21)20-22-7-3-8-23-20)19(28)16-4-5-18-17(12-16)24-15-27(18)10-11-30-2/h3-5,7-8,12,15,29H,6,9-11,13-14H2,1-2H3
InChIKeyXOZXALOMTQUCQA-UHFFFAOYSA-N
MW410.48 g/mol
LogP1.19
Rot. Bonds7

About N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-1-(2-methoxyethyl)-N-methylbenzimidazole-5-carboxamide

N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-1-(2-methoxyethyl)-N-methylbenzimidazole-5-carboxamide (PubChem CID 155989907) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-1-(2-methoxyethyl)-N-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-1-(2-methoxyethyl)-N-methylbenzimidazole-5-carboxamide
PubChem CID155989907
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC NameN-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-1-(2-methoxyethyl)-N-methylbenzimidazole-5-carboxamide
SMILESCOCCn1cnc2cc(C(=O)N(C)CC3(O)CCN(c4ncccn4)C3)ccc21
InChIInChI=1S/C21H26N6O3/c1-25(13-21(29)6-9-26(14-21)20-22-7-3-8-23-20)19(28)16-4-5-18-17(12-16)24-15-27(18)10-11-30-2/h3-5,7-8,12,15,29H,6,9-11,13-14H2,1-2H3
InChIKeyXOZXALOMTQUCQA-UHFFFAOYSA-N
XLogP1.19
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-methoxy-N-methylpyridine-3-carboxamide
CID 124991397
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide
CID 124966338
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N,3-dimethylpyridine-2-carboxamide
CID 124943331
N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-1-propylpyrazole-3-carboxamide
CID 124957215
N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methyl-3-phenoxypropanamide
CID 110123966
N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 110123894
N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methyl-2-thiophen-2-ylacetamide
CID 110123853
N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methyl-2-(methylamino)acetamide
CID 110123986
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N,2-dimethyl-1,3-oxazole-4-carboxamide
CID 124944697
N-[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl]-N-methylpyrimidine-4-carboxamide
CID 110123706
N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 124942934
N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-4-(methoxymethyl)-N-methylbenzamide
CID 124963098

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-1-(2-methoxyethyl)-N-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-1-(2-methoxyethyl)-N-methylbenzimidazole-5-carboxamide (CID 155989907) is N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-1-(2-methoxyethyl)-N-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-1-(2-methoxyethyl)-N-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-1-(2-methoxyethyl)-N-methylbenzimidazole-5-carboxamide is COCCn1cnc2cc(C(=O)N(C)CC3(O)CCN(c4ncccn4)C3)ccc21.
What is the InChIKey of N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-1-(2-methoxyethyl)-N-methylbenzimidazole-5-carboxamide?
The InChIKey is XOZXALOMTQUCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-25(13-21(29)6-9-26(14-21)20-22-7-3-8-23-20)19(28)16-4-5-18-17(12-16)24-15-27(18)10-11-30-2/h3-5,7-8,12,15,29H,6,9-11,13-14H2,1-2H3.
What are the key properties of N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-1-(2-methoxyethyl)-N-methylbenzimidazole-5-carboxamide?
N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-1-(2-methoxyethyl)-N-methylbenzimidazole-5-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-1-(2-methoxyethyl)-N-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 155989907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).