2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide

C25H35N7O4 — CID 43037838

About 2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide

2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide (PubChem CID 43037838) has the molecular formula C25H35N7O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide
• PubChem CID: 43037838
• Molecular Formula: C25H35N7O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.28
• IUPAC Name: 2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide
• SMILES: CCN(C(=O)CN1CCN(C(C)C(=O)NC2CC2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C25H35N7O4/c1-3-31(21-22(26)32(25(36)28-24(21)35)15-18-7-5-4-6-8-18)20(33)16-29-11-13-30(14-12-29)17(2)23(34)27-19-9-10-19/h4-8,17,19H,3,9-16,26H2,1-2H3,(H,27,34)(H,28,35,36)
• InChIKey: WJIZRNURKWWUAN-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 136.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide?

The IUPAC name of 2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide (CID 43037838) is 2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide.

What is the SMILES notation for 2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide?

The canonical SMILES for 2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide is CCN(C(=O)CN1CCN(C(C)C(=O)NC2CC2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of 2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide?

The InChIKey is WJIZRNURKWWUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O4/c1-3-31(21-22(26)32(25(36)28-24(21)35)15-18-7-5-4-6-8-18)20(33)16-29-11-13-30(14-12-29)17(2)23(34)27-19-9-10-19/h4-8,17,19H,3,9-16,26H2,1-2H3,(H,27,34)(H,28,35,36).

What are the key properties of 2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide?

2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide has a molecular weight of 497.60 g/mol, XLogP of -0.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 43037838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).