2-methyl-5-[(3S)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one

C14H21N3O3 — CID 97138692

IUPAC2-methyl-5-[(3S)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCCCOC[C@H]1CCN(C(=O)c2cnc(C)[nH]c2=O)C1
InChIInChI=1S/C14H21N3O3/c1-3-6-20-9-11-4-5-17(8-11)14(19)12-7-15-10(2)16-13(12)18/h7,11H,3-6,8-9H2,1-2H3,(H,15,16,18)/t11-/m0/s1
InChIKeyJJWXAEVARZZFLE-NSHDSACASA-N
MW279.34 g/mol
LogP0.97
Rot. Bonds5

About 2-methyl-5-[(3S)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one

2-methyl-5-[(3S)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 97138692) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-methyl-5-[(3S)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-5-[(3S)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID97138692
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-methyl-5-[(3S)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCCCOC[C@H]1CCN(C(=O)c2cnc(C)[nH]c2=O)C1
InChIInChI=1S/C14H21N3O3/c1-3-6-20-9-11-4-5-17(8-11)14(19)12-7-15-10(2)16-13(12)18/h7,11H,3-6,8-9H2,1-2H3,(H,15,16,18)/t11-/m0/s1
InChIKeyJJWXAEVARZZFLE-NSHDSACASA-N
XLogP0.97
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[(3S)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-5-{[3-(propoxymethyl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol
CID 72901336
N-[(1-isobutylpyrrolidin-3-yl)methyl]-2-isopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 56710372
5-Iodo-2-methyl-3-[2-(oxolan-3-ylmethylamino)ethyl]pyrimidin-4-one
CID 66339848
2-Tert-butyl-4-hydroxy-N-{[1-(3-methoxypropyl)pyrrolidin-3-YL]methyl}pyrimidine-5-carboxamide
CID 70722407
5-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrrolidinyl)carbonyl]-2-methyl-4(3H)-pyrimidinone
CID 72859053
2-cyclopropyl-N-(3-ethoxypropyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 74230436
N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 95216047
N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 95216048
2-tert-butyl-N-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 97118462
2-tert-butyl-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 97118463
2-methyl-5-[(3R)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
CID 97138691
5-(aminomethyl)-2-(oxolan-3-yl)-1H-pyrimidin-6-one
CID 104189992

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3S)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-5-[(3S)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one (CID 97138692) is 2-methyl-5-[(3S)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-5-[(3S)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-5-[(3S)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one is CCCOC[C@H]1CCN(C(=O)c2cnc(C)[nH]c2=O)C1.
What is the InChIKey of 2-methyl-5-[(3S)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is JJWXAEVARZZFLE-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-6-20-9-11-4-5-17(8-11)14(19)12-7-15-10(2)16-13(12)18/h7,11H,3-6,8-9H2,1-2H3,(H,15,16,18)/t11-/m0/s1.
What are the key properties of 2-methyl-5-[(3S)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
2-methyl-5-[(3S)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 279.34 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3S)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 97138692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).