1-[3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione

C20H26N4O3 — CID 70712257

About 1-[3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione

1-[3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (PubChem CID 70712257) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
• PubChem CID: 70712257
• Molecular Formula: C20H26N4O3
• Molecular Weight: 370.45 g/mol
• Exact Mass: 370.20
• IUPAC Name: 1-[3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
• SMILES: Cc1ccc([C@@H]2CN(C(=O)CCn3ccc(=O)[nH]c3=O)C[C@H]2N(C)C)cc1
• InChI: InChI=1S/C20H26N4O3/c1-14-4-6-15(7-5-14)16-12-24(13-17(16)22(2)3)19(26)9-11-23-10-8-18(25)21-20(23)27/h4-8,10,16-17H,9,11-13H2,1-3H3,(H,21,25,27)/t16-,17+/m0/s1
• InChIKey: KSCXSLVKDZDMIQ-DLBZAZTESA-N
• XLogP: 0.79
• TPSA: 78.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.45
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (CID 70712257) is 1-[3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is Cc1ccc([C@@H]2CN(C(=O)CCn3ccc(=O)[nH]c3=O)C[C@H]2N(C)C)cc1.

What is the InChIKey of 1-[3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?

The InChIKey is KSCXSLVKDZDMIQ-DLBZAZTESA-N. The full InChI is InChI=1S/C20H26N4O3/c1-14-4-6-15(7-5-14)16-12-24(13-17(16)22(2)3)19(26)9-11-23-10-8-18(25)21-20(23)27/h4-8,10,16-17H,9,11-13H2,1-3H3,(H,21,25,27)/t16-,17+/m0/s1.

What are the key properties of 1-[3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?

1-[3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione has a molecular weight of 370.45 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 70712257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).