N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide

C21H25N5O4S — CID 166355271

About N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide

N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide (PubChem CID 166355271) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide.

Molecular Properties

• Compound Name: N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
• PubChem CID: 166355271
• Molecular Formula: C21H25N5O4S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.16
• IUPAC Name: N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
• SMILES: CC(C)C(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCc1nc(CN)cc(=O)[nH]1
• InChI: InChI=1S/C21H25N5O4S/c1-13(2)20(21(28)23-12-18-24-16(11-22)10-19(27)25-18)26-31(29,30)17-8-7-14-5-3-4-6-15(14)9-17/h3-10,13,20,26H,11-12,22H2,1-2H3,(H,23,28)(H,24,25,27)
• InChIKey: OKRHSLJBWSPHJA-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 147.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide?

The IUPAC name of N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide (CID 166355271) is N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide.

What is the SMILES notation for N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide?

The canonical SMILES for N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide is CC(C)C(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCc1nc(CN)cc(=O)[nH]1.

What is the InChIKey of N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide?

The InChIKey is OKRHSLJBWSPHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-13(2)20(21(28)23-12-18-24-16(11-22)10-19(27)25-18)26-31(29,30)17-8-7-14-5-3-4-6-15(14)9-17/h3-10,13,20,26H,11-12,22H2,1-2H3,(H,23,28)(H,24,25,27).

What are the key properties of N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide?

N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide has a molecular weight of 443.53 g/mol, XLogP of 1.00, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 166355271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).