2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide

C26H40ClN5O3S — CID 4033276

About 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide

2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide (PubChem CID 4033276) has the molecular formula C26H40ClN5O3S and a molecular weight of 538.16 g/mol. Its IUPAC name is 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
• PubChem CID: 4033276
• Molecular Formula: C26H40ClN5O3S
• Molecular Weight: 538.16 g/mol
• Exact Mass: 537.25
• IUPAC Name: 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
• SMILES: CCN(CC)CCCC(C)NC(=O)CSc1nc(Cl)cc(N(C)CCc2ccc(OC)c(OC)c2)n1
• InChI: InChI=1S/C26H40ClN5O3S/c1-7-32(8-2)14-9-10-19(3)28-25(33)18-36-26-29-23(27)17-24(30-26)31(4)15-13-20-11-12-21(34-5)22(16-20)35-6/h11-12,16-17,19H,7-10,13-15,18H2,1-6H3,(H,28,33)
• InChIKey: XHCDWDRZKAILFK-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.16
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide?

The IUPAC name of 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide (CID 4033276) is 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide.

What is the SMILES notation for 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide?

The canonical SMILES for 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide is CCN(CC)CCCC(C)NC(=O)CSc1nc(Cl)cc(N(C)CCc2ccc(OC)c(OC)c2)n1.

What is the InChIKey of 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide?

The InChIKey is XHCDWDRZKAILFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40ClN5O3S/c1-7-32(8-2)14-9-10-19(3)28-25(33)18-36-26-29-23(27)17-24(30-26)31(4)15-13-20-11-12-21(34-5)22(16-20)35-6/h11-12,16-17,19H,7-10,13-15,18H2,1-6H3,(H,28,33).

What are the key properties of 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide?

2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide has a molecular weight of 538.16 g/mol, XLogP of 4.54, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide is sourced from PubChem (CID 4033276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).