N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide

C18H28N4O3 — CID 72917120

IUPACN-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide
SMILESCOCCCN1C[C@H](NC(=O)Cc2cnc(C)[nH]c2=O)[C@@H](C2CC2)C1
InChIInChI=1S/C18H28N4O3/c1-12-19-9-14(18(24)20-12)8-17(23)21-16-11-22(6-3-7-25-2)10-15(16)13-4-5-13/h9,13,15-16H,3-8,10-11H2,1-2H3,(H,21,23)(H,19,20,24)/t15-,16+/m1/s1
InChIKeyYNJLMXLZMJJNJQ-CVEARBPZSA-N
MW348.45 g/mol
LogP0.48
Rot. Bonds8

About N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide

N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide (PubChem CID 72917120) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide
PubChem CID72917120
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide
SMILESCOCCCN1C[C@H](NC(=O)Cc2cnc(C)[nH]c2=O)[C@@H](C2CC2)C1
InChIInChI=1S/C18H28N4O3/c1-12-19-9-14(18(24)20-12)8-17(23)21-16-11-22(6-3-7-25-2)10-15(16)13-4-5-13/h9,13,15-16H,3-8,10-11H2,1-2H3,(H,21,23)(H,19,20,24)/t15-,16+/m1/s1
InChIKeyYNJLMXLZMJJNJQ-CVEARBPZSA-N
XLogP0.48
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide (CID 72917120) is N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide is COCCCN1C[C@H](NC(=O)Cc2cnc(C)[nH]c2=O)[C@@H](C2CC2)C1.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide?
The InChIKey is YNJLMXLZMJJNJQ-CVEARBPZSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-12-19-9-14(18(24)20-12)8-17(23)21-16-11-22(6-3-7-25-2)10-15(16)13-4-5-13/h9,13,15-16H,3-8,10-11H2,1-2H3,(H,21,23)(H,19,20,24)/t15-,16+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide?
N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide has a molecular weight of 348.45 g/mol, XLogP of 0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide is sourced from PubChem (CID 72917120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).