N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide

C17H20N4O3 — CID 110202517

IUPACN-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CO
InChIInChI=1S/C17H20N4O3/c1-24-15-6-3-2-5-13(15)16(23)20-14-10-21(9-12(14)11-22)17-18-7-4-8-19-17/h2-8,12,14,22H,9-11H2,1H3,(H,20,23)/t12-,14+/m0/s1
InChIKeyOAUJLNNXOSRNEX-GXTWGEPZSA-N
MW328.37 g/mol
LogP0.71
Rot. Bonds5

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

N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide (PubChem CID 110202517) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide
PubChem CID110202517
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC NameN-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CO
InChIInChI=1S/C17H20N4O3/c1-24-15-6-3-2-5-13(15)16(23)20-14-10-21(9-12(14)11-22)17-18-7-4-8-19-17/h2-8,12,14,22H,9-11H2,1H3,(H,20,23)/t12-,14+/m0/s1
InChIKeyOAUJLNNXOSRNEX-GXTWGEPZSA-N
XLogP0.71
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,4-dimethylbenzamide
CID 171142622
N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methylpyridine-3-carboxamide
CID 110202505
5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide
CID 91911046
N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 110202522
N-[(1S,3S,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-methoxybenzamide
CID 98783443
2-methoxy-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]benzamide
CID 1235931
[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 110202770
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzamide;oxalic acid
CID 24834277
2,6-dimethoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide
CID 110712543
2-amino-N-[2-(hydroxymethyl)cyclohexyl]-3-methoxybenzamide
CID 106358697
2-methoxy-N-piperidin-4-ylbenzamide
CID 16780894
7-methoxy-N-[(1R,5S)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1-benzofuran-2-carboxamide
CID 154876248

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide?
The IUPAC name of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide (CID 110202517) is N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide is COc1ccccc1C(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CO.
What is the InChIKey of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide?
The InChIKey is OAUJLNNXOSRNEX-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-24-15-6-3-2-5-13(15)16(23)20-14-10-21(9-12(14)11-22)17-18-7-4-8-19-17/h2-8,12,14,22H,9-11H2,1H3,(H,20,23)/t12-,14+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide?
N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide has a molecular weight of 328.37 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide is sourced from PubChem (CID 110202517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).