5-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid

C11H16N6O5 — CID 42641668

About 5-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid

5-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid (PubChem CID 42641668) has the molecular formula C11H16N6O5 and a molecular weight of 312.29 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid
• PubChem CID: 42641668
• Molecular Formula: C11H16N6O5
• Molecular Weight: 312.29 g/mol
• Exact Mass: 312.12
• IUPAC Name: 5-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C11H16N6O5/c12-10(13)14-3-1-2-5(9(20)21)15-8(19)6-4-7(18)17-11(22)16-6/h4-5H,1-3H2,(H,15,19)(H,20,21)(H4,12,13,14)(H2,16,17,18,22)
• InChIKey: ZETSUZUWGXXIGU-UHFFFAOYSA-N
• XLogP: -2.70
• TPSA: 196.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	312.29
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid (CID 42641668) is 5-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid is NC(N)=NCCCC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid?

The InChIKey is ZETSUZUWGXXIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O5/c12-10(13)14-3-1-2-5(9(20)21)15-8(19)6-4-7(18)17-11(22)16-6/h4-5H,1-3H2,(H,15,19)(H,20,21)(H4,12,13,14)(H2,16,17,18,22).

What are the key properties of 5-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid?

5-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid has a molecular weight of 312.29 g/mol, XLogP of -2.70, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 42641668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).