6-[(3S)-3-[(2-ethoxynaphthalen-1-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione

C21H24N4O3 — CID 167879396

IUPAC6-[(3S)-3-[(2-ethoxynaphthalen-1-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione
SMILESCCOc1ccc2ccccc2c1CN[C@H]1CCN(c2cc(=O)[nH]c(=O)[nH]2)C1
InChIInChI=1S/C21H24N4O3/c1-2-28-18-8-7-14-5-3-4-6-16(14)17(18)12-22-15-9-10-25(13-15)19-11-20(26)24-21(27)23-19/h3-8,11,15,22H,2,9-10,12-13H2,1H3,(H2,23,24,26,27)/t15-/m0/s1
InChIKeyGWZSBLMWPNSZLL-HNNXBMFYSA-N
MW380.45 g/mol
LogP1.98
Rot. Bonds6

About 6-[(3S)-3-[(2-ethoxynaphthalen-1-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione

6-[(3S)-3-[(2-ethoxynaphthalen-1-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione (PubChem CID 167879396) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 6-[(3S)-3-[(2-ethoxynaphthalen-1-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3S)-3-[(2-ethoxynaphthalen-1-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione
PubChem CID167879396
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name6-[(3S)-3-[(2-ethoxynaphthalen-1-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione
SMILESCCOc1ccc2ccccc2c1CN[C@H]1CCN(c2cc(=O)[nH]c(=O)[nH]2)C1
InChIInChI=1S/C21H24N4O3/c1-2-28-18-8-7-14-5-3-4-6-16(14)17(18)12-22-15-9-10-25(13-15)19-11-20(26)24-21(27)23-19/h3-8,11,15,22H,2,9-10,12-13H2,1H3,(H2,23,24,26,27)/t15-/m0/s1
InChIKeyGWZSBLMWPNSZLL-HNNXBMFYSA-N
XLogP1.98
TPSA90.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[(3S)-3-[(2-ethoxynaphthalen-1-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione 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 6-[(3S)-3-[(2-ethoxynaphthalen-1-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(3S)-3-[(2-ethoxynaphthalen-1-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione (CID 167879396) is 6-[(3S)-3-[(2-ethoxynaphthalen-1-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3S)-3-[(2-ethoxynaphthalen-1-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3S)-3-[(2-ethoxynaphthalen-1-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione is CCOc1ccc2ccccc2c1CN[C@H]1CCN(c2cc(=O)[nH]c(=O)[nH]2)C1.
What is the InChIKey of 6-[(3S)-3-[(2-ethoxynaphthalen-1-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is GWZSBLMWPNSZLL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-2-28-18-8-7-14-5-3-4-6-16(14)17(18)12-22-15-9-10-25(13-15)19-11-20(26)24-21(27)23-19/h3-8,11,15,22H,2,9-10,12-13H2,1H3,(H2,23,24,26,27)/t15-/m0/s1.
What are the key properties of 6-[(3S)-3-[(2-ethoxynaphthalen-1-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione?
6-[(3S)-3-[(2-ethoxynaphthalen-1-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 380.45 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[(2-ethoxynaphthalen-1-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 167879396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).