N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide

C21H28N4O2 — CID 136948026

IUPACN-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
SMILESCc1nc(C)c(CC(=O)NCCC2CCN(Cc3ccccc3)C2)c(=O)[nH]1
InChIInChI=1S/C21H28N4O2/c1-15-19(21(27)24-16(2)23-15)12-20(26)22-10-8-18-9-11-25(14-18)13-17-6-4-3-5-7-17/h3-7,18H,8-14H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyDKGGJNXDNXRTRI-UHFFFAOYSA-N
MW368.48 g/mol
LogP1.96
Rot. Bonds7

About N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide

N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide (PubChem CID 136948026) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
PubChem CID136948026
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
SMILESCc1nc(C)c(CC(=O)NCCC2CCN(Cc3ccccc3)C2)c(=O)[nH]1
InChIInChI=1S/C21H28N4O2/c1-15-19(21(27)24-16(2)23-15)12-20(26)22-10-8-18-9-11-25(14-18)13-17-6-4-3-5-7-17/h3-7,18H,8-14H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyDKGGJNXDNXRTRI-UHFFFAOYSA-N
XLogP1.96
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-cyclopentylacetamide
CID 124753121
N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
CID 99937090
N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-4,4,4-trifluorobutanamide
CID 124758221
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 136917886
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-fluoro-6-methoxybenzamide
CID 125169754
N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-3,5-difluoropyridine-2-carboxamide
CID 125165434
3-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea
CID 126434110
N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenylacetamide
CID 50875243
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 23474665
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(5-methyl-1H-indol-3-yl)acetamide
CID 143148058
N-[(1-benzylpyrrolidin-3-yl)methyl]propanamide
CID 56990100

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide?
The IUPAC name of N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide (CID 136948026) is N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide is Cc1nc(C)c(CC(=O)NCCC2CCN(Cc3ccccc3)C2)c(=O)[nH]1.
What is the InChIKey of N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide?
The InChIKey is DKGGJNXDNXRTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15-19(21(27)24-16(2)23-15)12-20(26)22-10-8-18-9-11-25(14-18)13-17-6-4-3-5-7-17/h3-7,18H,8-14H2,1-2H3,(H,22,26)(H,23,24,27).
What are the key properties of N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide?
N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide has a molecular weight of 368.48 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide is sourced from PubChem (CID 136948026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).