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

C11H16N6O5 — CID 68641010

IUPAC4-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid
SMILESCC(CC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O)N=C(N)N
InChIInChI=1S/C11H16N6O5/c1-4(14-10(12)13)2-6(9(20)21)15-8(19)5-3-7(18)17-11(22)16-5/h3-4,6H,2H2,1H3,(H,15,19)(H,20,21)(H4,12,13,14)(H2,16,17,18,22)
InChIKeyXSIIGQSUSVQFJZ-UHFFFAOYSA-N
MW312.29 g/mol
LogP-2.70
Rot. Bonds6

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

4-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid (PubChem CID 68641010) has the molecular formula C11H16N6O5 and a molecular weight of 312.29 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid
PubChem CID68641010
Molecular FormulaC11H16N6O5
Molecular Weight312.29 g/mol
Exact Mass312.12
IUPAC Name4-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid
SMILESCC(CC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O)N=C(N)N
InChIInChI=1S/C11H16N6O5/c1-4(14-10(12)13)2-6(9(20)21)15-8(19)5-3-7(18)17-11(22)16-5/h3-4,6H,2H2,1H3,(H,15,19)(H,20,21)(H4,12,13,14)(H2,16,17,18,22)
InChIKeyXSIIGQSUSVQFJZ-UHFFFAOYSA-N
XLogP-2.70
TPSA196.52 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.29
LogP ≤ 5-2.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid?
The IUPAC name of 4-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid (CID 68641010) is 4-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 4-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid?
The canonical SMILES for 4-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid is CC(CC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O)N=C(N)N.
What is the InChIKey of 4-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid?
The InChIKey is XSIIGQSUSVQFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O5/c1-4(14-10(12)13)2-6(9(20)21)15-8(19)5-3-7(18)17-11(22)16-5/h3-4,6H,2H2,1H3,(H,15,19)(H,20,21)(H4,12,13,14)(H2,16,17,18,22).
What are the key properties of 4-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid?
4-(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, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 68641010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).