2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-propylpiperazine-2-carboxamide

C25H29ClN8O4 — CID 174340741

About 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-propylpiperazine-2-carboxamide

2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-propylpiperazine-2-carboxamide (PubChem CID 174340741) has the molecular formula C25H29ClN8O4 and a molecular weight of 541.01 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-propylpiperazine-2-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-propylpiperazine-2-carboxamide
• PubChem CID: 174340741
• Molecular Formula: C25H29ClN8O4
• Molecular Weight: 541.01 g/mol
• Exact Mass: 540.20
• IUPAC Name: 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-propylpiperazine-2-carboxamide
• SMILES: CCCN1CCN(c2cc(Cl)nc(-n3ccnc3)n2)CC1(CC(=O)NCc1ccc2c(c1)OCO2)C(N)=O
• InChI: InChI=1S/C25H29ClN8O4/c1-2-6-34-9-8-32(21-11-20(26)30-24(31-21)33-7-5-28-15-33)14-25(34,23(27)36)12-22(35)29-13-17-3-4-18-19(10-17)38-16-37-18/h3-5,7,10-11,15H,2,6,8-9,12-14,16H2,1H3,(H2,27,36)(H,29,35)
• InChIKey: IFVFBHUNVGNQHR-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 140.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.01
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-propylpiperazine-2-carboxamide?

The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-propylpiperazine-2-carboxamide (CID 174340741) is 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-propylpiperazine-2-carboxamide.

What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-propylpiperazine-2-carboxamide?

The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-propylpiperazine-2-carboxamide is CCCN1CCN(c2cc(Cl)nc(-n3ccnc3)n2)CC1(CC(=O)NCc1ccc2c(c1)OCO2)C(N)=O.

What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-propylpiperazine-2-carboxamide?

The InChIKey is IFVFBHUNVGNQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O4/c1-2-6-34-9-8-32(21-11-20(26)30-24(31-21)33-7-5-28-15-33)14-25(34,23(27)36)12-22(35)29-13-17-3-4-18-19(10-17)38-16-37-18/h3-5,7,10-11,15H,2,6,8-9,12-14,16H2,1H3,(H2,27,36)(H,29,35).

What are the key properties of 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-propylpiperazine-2-carboxamide?

2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-propylpiperazine-2-carboxamide has a molecular weight of 541.01 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-propylpiperazine-2-carboxamide is sourced from PubChem (CID 174340741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).