N-[2-amino-4-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]formamide

C₁₁H₁₀ClN₅O₂ — CID 135496583

About N-[2-amino-4-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]formamide

N-[2-amino-4-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]formamide (PubChem CID 135496583) has the molecular formula C₁₁H₁₀ClN₅O₂ and a molecular weight of 279.69 g/mol. Its IUPAC name is N-[2-amino-4-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]formamide.

Molecular Properties

• Compound Name: N-[2-amino-4-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]formamide
• PubChem CID: 135496583
• Molecular Formula: C₁₁H₁₀ClN₅O₂
• Molecular Weight: 279.69 g/mol
• Exact Mass: 279.05
• IUPAC Name: N-[2-amino-4-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]formamide
• SMILES: Nc1nc(Nc2ccc(Cl)cc2)c(NC=O)c(=O)[nH]1
• InChI: InChI=1S/C11H10ClN5O2/c12-6-1-3-7(4-2-6)15-9-8(14-5-18)10(19)17-11(13)16-9/h1-5H,(H,14,18)(H4,13,15,16,17,19)
• InChIKey: KDCRAHKZAPQYCJ-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 112.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.69
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]formamide?

The IUPAC name of N-[2-amino-4-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]formamide (CID 135496583) is N-[2-amino-4-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]formamide.

What is the SMILES notation for N-[2-amino-4-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]formamide?

The canonical SMILES for N-[2-amino-4-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]formamide is Nc1nc(Nc2ccc(Cl)cc2)c(NC=O)c(=O)[nH]1.

What is the InChIKey of N-[2-amino-4-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]formamide?

The InChIKey is KDCRAHKZAPQYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O2/c12-6-1-3-7(4-2-6)15-9-8(14-5-18)10(19)17-11(13)16-9/h1-5H,(H,14,18)(H4,13,15,16,17,19).

What are the key properties of N-[2-amino-4-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]formamide?

N-[2-amino-4-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]formamide has a molecular weight of 279.69 g/mol, XLogP of 1.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-4-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]formamide is sourced from PubChem (CID 135496583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135496583 — identifiers, structure, computed properties (public domain)

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