3-(4-chlorophenyl)propan-1-amine;2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide

C28H37ClN4O3S — CID 142219180

About 3-(4-chlorophenyl)propan-1-amine;2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide

3-(4-chlorophenyl)propan-1-amine;2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide (PubChem CID 142219180) has the molecular formula C28H37ClN4O3S and a molecular weight of 545.15 g/mol. Its IUPAC name is 3-(4-chlorophenyl)propan-1-amine;2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)propan-1-amine;2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
• PubChem CID: 142219180
• Molecular Formula: C28H37ClN4O3S
• Molecular Weight: 545.15 g/mol
• Exact Mass: 544.23
• IUPAC Name: 3-(4-chlorophenyl)propan-1-amine;2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
• SMILES: CCC[C@@H](C)NC(=O)CSc1ncc(-c2ccc(OC)c(OC)c2)cn1.NCCCc1ccc(Cl)cc1
• InChI: InChI=1S/C19H25N3O3S.C9H12ClN/c1-5-6-13(2)22-18(23)12-26-19-20-10-15(11-21-19)14-7-8-16(24-3)17(9-14)25-4;10-9-5-3-8(4-6-9)2-1-7-11/h7-11,13H,5-6,12H2,1-4H3,(H,22,23);3-6H,1-2,7,11H2/t13-;/m1./s1
• InChIKey: GSXLPZCXBHPXOS-BTQNPOSSSA-N
• XLogP: 5.79
• TPSA: 99.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.15
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)propan-1-amine;2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide?

The IUPAC name of 3-(4-chlorophenyl)propan-1-amine;2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide (CID 142219180) is 3-(4-chlorophenyl)propan-1-amine;2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide.

What is the SMILES notation for 3-(4-chlorophenyl)propan-1-amine;2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide?

The canonical SMILES for 3-(4-chlorophenyl)propan-1-amine;2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide is CCC[C@@H](C)NC(=O)CSc1ncc(-c2ccc(OC)c(OC)c2)cn1.NCCCc1ccc(Cl)cc1.

What is the InChIKey of 3-(4-chlorophenyl)propan-1-amine;2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide?

The InChIKey is GSXLPZCXBHPXOS-BTQNPOSSSA-N. The full InChI is InChI=1S/C19H25N3O3S.C9H12ClN/c1-5-6-13(2)22-18(23)12-26-19-20-10-15(11-21-19)14-7-8-16(24-3)17(9-14)25-4;10-9-5-3-8(4-6-9)2-1-7-11/h7-11,13H,5-6,12H2,1-4H3,(H,22,23);3-6H,1-2,7,11H2/t13-;/m1./s1.

What are the key properties of 3-(4-chlorophenyl)propan-1-amine;2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide?

3-(4-chlorophenyl)propan-1-amine;2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide has a molecular weight of 545.15 g/mol, XLogP of 5.79, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)propan-1-amine;2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide is sourced from PubChem (CID 142219180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).