Disodium;[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4-methylquinazolin-7-yl] phosphate

C₁₅H₁₄N₅Na₂O₅P — CID 157021384

About Disodium;[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4-methylquinazolin-7-yl] phosphate

Disodium;[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4-methylquinazolin-7-yl] phosphate (PubChem CID 157021384) has the molecular formula C₁₅H₁₄N₅Na₂O₅P and a molecular weight of 421.26 g/mol. Its IUPAC name is disodium;[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4-methylquinazolin-7-yl] phosphate.

Molecular Properties

• Compound Name: Disodium;[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4-methylquinazolin-7-yl] phosphate
• PubChem CID: 157021384
• Molecular Formula: C₁₅H₁₄N₅Na₂O₅P
• Molecular Weight: 421.26 g/mol
• Exact Mass: 421.05
• IUPAC Name: disodium;[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4-methylquinazolin-7-yl] phosphate
• SMILES: Cc1nc(Nc2nc(C)c3ccc(OP(=O)([O-])[O-])cc3n2)[nH]c(=O)c1C.[Na+].[Na+]
• InChI: InChI=1S/C15H16N5O5P.2Na/c1-7-8(2)16-15(19-13(7)21)20-14-17-9(3)11-5-4-10(6-12(11)18-14)25-26(22,23)24;;/h4-6H,1-3H3,(H2,22,23,24)(H2,16,17,18,19,20,21);;/q;2*+1/p-2
• InChIKey: VHJXRLWIEWPSIB-UHFFFAOYSA-L
• XLogP: -5.40
• TPSA: 155.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.26
LogP ≤ 5	-5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Disodium;[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4-methylquinazolin-7-yl] phosphate?

The IUPAC name of Disodium;[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4-methylquinazolin-7-yl] phosphate (CID 157021384) is disodium;[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4-methylquinazolin-7-yl] phosphate.

What is the SMILES notation for Disodium;[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4-methylquinazolin-7-yl] phosphate?

The canonical SMILES for Disodium;[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4-methylquinazolin-7-yl] phosphate is Cc1nc(Nc2nc(C)c3ccc(OP(=O)([O-])[O-])cc3n2)[nH]c(=O)c1C.[Na+].[Na+].

What is the InChIKey of Disodium;[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4-methylquinazolin-7-yl] phosphate?

The InChIKey is VHJXRLWIEWPSIB-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H16N5O5P.2Na/c1-7-8(2)16-15(19-13(7)21)20-14-17-9(3)11-5-4-10(6-12(11)18-14)25-26(22,23)24;;/h4-6H,1-3H3,(H2,22,23,24)(H2,16,17,18,19,20,21);;/q;2*+1/p-2.

What are the key properties of Disodium;[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4-methylquinazolin-7-yl] phosphate?

Disodium;[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4-methylquinazolin-7-yl] phosphate has a molecular weight of 421.26 g/mol, XLogP of -5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Disodium;[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4-methylquinazolin-7-yl] phosphate is sourced from PubChem (CID 157021384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157021384 — identifiers, structure, computed properties (public domain)

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