2-(2-methoxyethylamino)-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one

C18H24N4O3 — CID 136760411

IUPAC2-(2-methoxyethylamino)-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESCOCCNc1nc([C@@H]2CNC[C@H]2c2cccc(OC)c2)cc(=O)[nH]1
InChIInChI=1S/C18H24N4O3/c1-24-7-6-20-18-21-16(9-17(23)22-18)15-11-19-10-14(15)12-4-3-5-13(8-12)25-2/h3-5,8-9,14-15,19H,6-7,10-11H2,1-2H3,(H2,20,21,22,23)/t14-,15+/m0/s1
InChIKeyZRCGRHDJWPKTKI-LSDHHAIUSA-N
MW344.42 g/mol
LogP1.31
Rot. Bonds7

About 2-(2-methoxyethylamino)-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one

2-(2-methoxyethylamino)-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136760411) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-(2-methoxyethylamino)-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-methoxyethylamino)-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136760411
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name2-(2-methoxyethylamino)-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESCOCCNc1nc([C@@H]2CNC[C@H]2c2cccc(OC)c2)cc(=O)[nH]1
InChIInChI=1S/C18H24N4O3/c1-24-7-6-20-18-21-16(9-17(23)22-18)15-11-19-10-14(15)12-4-3-5-13(8-12)25-2/h3-5,8-9,14-15,19H,6-7,10-11H2,1-2H3,(H2,20,21,22,23)/t14-,15+/m0/s1
InChIKeyZRCGRHDJWPKTKI-LSDHHAIUSA-N
XLogP1.31
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-methoxyethylamino)-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylamino)-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-methoxyethylamino)-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one (CID 136760411) is 2-(2-methoxyethylamino)-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-methoxyethylamino)-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-methoxyethylamino)-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one is COCCNc1nc([C@@H]2CNC[C@H]2c2cccc(OC)c2)cc(=O)[nH]1.
What is the InChIKey of 2-(2-methoxyethylamino)-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is ZRCGRHDJWPKTKI-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-24-7-6-20-18-21-16(9-17(23)22-18)15-11-19-10-14(15)12-4-3-5-13(8-12)25-2/h3-5,8-9,14-15,19H,6-7,10-11H2,1-2H3,(H2,20,21,22,23)/t14-,15+/m0/s1.
What are the key properties of 2-(2-methoxyethylamino)-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
2-(2-methoxyethylamino)-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 344.42 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylamino)-4-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136760411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).