N-[4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,4-dimethylbenzamide

C18H22N4O2 — CID 171142622

IUPACN-[4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC2CN(c3ncccn3)CC2CO)c(C)c1
InChIInChI=1S/C18H22N4O2/c1-12-4-5-15(13(2)8-12)17(24)21-16-10-22(9-14(16)11-23)18-19-6-3-7-20-18/h3-8,14,16,23H,9-11H2,1-2H3,(H,21,24)
InChIKeyGRINKHUFJBUKSH-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.32
Rot. Bonds4

About N-[4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,4-dimethylbenzamide

N-[4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,4-dimethylbenzamide (PubChem CID 171142622) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,4-dimethylbenzamide
PubChem CID171142622
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-[4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC2CN(c3ncccn3)CC2CO)c(C)c1
InChIInChI=1S/C18H22N4O2/c1-12-4-5-15(13(2)8-12)17(24)21-16-10-22(9-14(16)11-23)18-19-6-3-7-20-18/h3-8,14,16,23H,9-11H2,1-2H3,(H,21,24)
InChIKeyGRINKHUFJBUKSH-UHFFFAOYSA-N
XLogP1.32
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methylpyridine-3-carboxamide
CID 110202505
N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide
CID 110202517
N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 110202483
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]quinoline-6-carboxamide
CID 91923141
N-cyclododecyl-2,4-dimethylbenzamide
CID 19656258
2-(2,5-dimethylphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 154779927
N-[(2,4-dimethylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 60551137
N-(azepan-4-yl)-2,4-dimethylbenzamide
CID 105058394
2,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 91967930
N-(1-benzylpyrrolidin-3-yl)-2,4-dimethylbenzamide
CID 18156319
2-hydroxy-N-[2-(hydroxymethyl)cyclopentyl]-5-methylbenzamide
CID 103822598
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,4-dimethylbenzamide?
The IUPAC name of N-[4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,4-dimethylbenzamide (CID 171142622) is N-[4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)NC2CN(c3ncccn3)CC2CO)c(C)c1.
What is the InChIKey of N-[4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,4-dimethylbenzamide?
The InChIKey is GRINKHUFJBUKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-4-5-15(13(2)8-12)17(24)21-16-10-22(9-14(16)11-23)18-19-6-3-7-20-18/h3-8,14,16,23H,9-11H2,1-2H3,(H,21,24).
What are the key properties of N-[4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,4-dimethylbenzamide?
N-[4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,4-dimethylbenzamide has a molecular weight of 326.40 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,4-dimethylbenzamide is sourced from PubChem (CID 171142622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).