2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid

C16H24N4O4 — CID 122061350

About 2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid (PubChem CID 122061350) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid
• PubChem CID: 122061350
• Molecular Formula: C16H24N4O4
• Molecular Weight: 336.39 g/mol
• Exact Mass: 336.18
• IUPAC Name: 2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid
• SMILES: COc1cc(OC)nc(NC2CC(N(CC(=O)O)CC3CC3)C2)n1
• InChI: InChI=1S/C16H24N4O4/c1-23-13-7-14(24-2)19-16(18-13)17-11-5-12(6-11)20(9-15(21)22)8-10-3-4-10/h7,10-12H,3-6,8-9H2,1-2H3,(H,21,22)(H,17,18,19)
• InChIKey: SJFLLUZBPORBEA-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.39
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid?

The IUPAC name of 2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid (CID 122061350) is 2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid.

What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid?

The canonical SMILES for 2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid is COc1cc(OC)nc(NC2CC(N(CC(=O)O)CC3CC3)C2)n1.

What is the InChIKey of 2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid?

The InChIKey is SJFLLUZBPORBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-23-13-7-14(24-2)19-16(18-13)17-11-5-12(6-11)20(9-15(21)22)8-10-3-4-10/h7,10-12H,3-6,8-9H2,1-2H3,(H,21,22)(H,17,18,19).

What are the key properties of 2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid?

2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid has a molecular weight of 336.39 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122061350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).