3-(4-methoxyphenyl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one

C24H30N4O3 — CID 92637856

About 3-(4-methoxyphenyl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one

3-(4-methoxyphenyl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 92637856) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 92637856
• Molecular Formula: C24H30N4O3
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.23
• IUPAC Name: 3-(4-methoxyphenyl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
• SMILES: COc1ccc(CCC(=O)N2CC[C@H](c3ncc(C(=O)N4CCCC4)c(C)n3)C2)cc1
• InChI: InChI=1S/C24H30N4O3/c1-17-21(24(30)27-12-3-4-13-27)15-25-23(26-17)19-11-14-28(16-19)22(29)10-7-18-5-8-20(31-2)9-6-18/h5-6,8-9,15,19H,3-4,7,10-14,16H2,1-2H3/t19-/m0/s1
• InChIKey: ULMGEHJXBMWTJX-IBGZPJMESA-N
• XLogP: 2.98
• TPSA: 75.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 3-(4-methoxyphenyl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 92637856) is 3-(4-methoxyphenyl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(4-methoxyphenyl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 3-(4-methoxyphenyl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CC[C@H](c3ncc(C(=O)N4CCCC4)c(C)n3)C2)cc1.

What is the InChIKey of 3-(4-methoxyphenyl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?

The InChIKey is ULMGEHJXBMWTJX-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30N4O3/c1-17-21(24(30)27-12-3-4-13-27)15-25-23(26-17)19-11-14-28(16-19)22(29)10-7-18-5-8-20(31-2)9-6-18/h5-6,8-9,15,19H,3-4,7,10-14,16H2,1-2H3/t19-/m0/s1.

What are the key properties of 3-(4-methoxyphenyl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?

3-(4-methoxyphenyl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 422.53 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 92637856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).