N-[2-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride

C27H31Cl3N4O3S — CID 20579058

About N-[2-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride

N-[2-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride (PubChem CID 20579058) has the molecular formula C27H31Cl3N4O3S and a molecular weight of 598.00 g/mol. Its IUPAC name is N-[2-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride
• PubChem CID: 20579058
• Molecular Formula: C27H31Cl3N4O3S
• Molecular Weight: 598.00 g/mol
• Exact Mass: 596.12
• IUPAC Name: N-[2-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride
• SMILES: COc1ccc(-c2cnc(SCC(=O)NCC[C@H]3C[C@H](Cc4ccc(Cl)c(Cl)c4)CN3)nc2)cc1OC.Cl
• InChI: InChI=1S/C27H30Cl2N4O3S.ClH/c1-35-24-6-4-19(12-25(24)36-2)20-14-32-27(33-15-20)37-16-26(34)30-8-7-21-10-18(13-31-21)9-17-3-5-22(28)23(29)11-17;/h3-6,11-12,14-15,18,21,31H,7-10,13,16H2,1-2H3,(H,30,34);1H/t18-,21-;/m0./s1
• InChIKey: OBTAGLDBHBBKSY-ZXRBMNSTSA-N
• XLogP: 5.71
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.00
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride?

The IUPAC name of N-[2-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride (CID 20579058) is N-[2-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride.

What is the SMILES notation for N-[2-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride?

The canonical SMILES for N-[2-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride is COc1ccc(-c2cnc(SCC(=O)NCC[C@H]3C[C@H](Cc4ccc(Cl)c(Cl)c4)CN3)nc2)cc1OC.Cl.

What is the InChIKey of N-[2-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride?

The InChIKey is OBTAGLDBHBBKSY-ZXRBMNSTSA-N. The full InChI is InChI=1S/C27H30Cl2N4O3S.ClH/c1-35-24-6-4-19(12-25(24)36-2)20-14-32-27(33-15-20)37-16-26(34)30-8-7-21-10-18(13-31-21)9-17-3-5-22(28)23(29)11-17;/h3-6,11-12,14-15,18,21,31H,7-10,13,16H2,1-2H3,(H,30,34);1H/t18-,21-;/m0./s1.

What are the key properties of N-[2-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride?

N-[2-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride has a molecular weight of 598.00 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride is sourced from PubChem (CID 20579058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).