1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide

C24H30Cl2N6O2 — CID 77453664

About 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide

1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide (PubChem CID 77453664) has the molecular formula C24H30Cl2N6O2 and a molecular weight of 505.45 g/mol. Its IUPAC name is 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide
• PubChem CID: 77453664
• Molecular Formula: C24H30Cl2N6O2
• Molecular Weight: 505.45 g/mol
• Exact Mass: 504.18
• IUPAC Name: 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide
• SMILES: Cc1c(NCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC(C(N)=O)C2)CC1
• InChI: InChI=1S/C24H30Cl2N6O2/c1-15-21(29-14-30-23(15)28-8-4-16-2-3-19(25)20(26)12-16)24(34)31-10-6-18(7-11-31)32-9-5-17(13-32)22(27)33/h2-3,12,14,17-18H,4-11,13H2,1H3,(H2,27,33)(H,28,29,30)
• InChIKey: ZRVUPPVTDOTWER-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 104.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide (CID 77453664) is 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide is Cc1c(NCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC(C(N)=O)C2)CC1.

What is the InChIKey of 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide?

The InChIKey is ZRVUPPVTDOTWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N6O2/c1-15-21(29-14-30-23(15)28-8-4-16-2-3-19(25)20(26)12-16)24(34)31-10-6-18(7-11-31)32-9-5-17(13-32)22(27)33/h2-3,12,14,17-18H,4-11,13H2,1H3,(H2,27,33)(H,28,29,30).

What are the key properties of 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide?

1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 505.45 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 77453664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).