6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde

C19H24N6O4S — CID 137422297

About 6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde

6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde (PubChem CID 137422297) has the molecular formula C19H24N6O4S and a molecular weight of 432.51 g/mol. Its IUPAC name is 6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde
• PubChem CID: 137422297
• Molecular Formula: C19H24N6O4S
• Molecular Weight: 432.51 g/mol
• Exact Mass: 432.16
• IUPAC Name: 6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde
• SMILES: C[C@@H]1COCCN1c1cc(N=[S@](C)(=O)C2COC2)nc(-c2cc(N)nc(C=O)c2)n1
• InChI: InChI=1S/C19H24N6O4S/c1-12-9-28-4-3-25(12)18-7-17(24-30(2,27)15-10-29-11-15)22-19(23-18)13-5-14(8-26)21-16(20)6-13/h5-8,12,15H,3-4,9-11H2,1-2H3,(H2,20,21)/t12-,30-/m1/s1
• InChIKey: XFUUGTCZTSBYRE-FCJAZMSBSA-N
• XLogP: 1.29
• TPSA: 132.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.51
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde?

The IUPAC name of 6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde (CID 137422297) is 6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde.

What is the SMILES notation for 6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde?

The canonical SMILES for 6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde is C[C@@H]1COCCN1c1cc(N=[S@](C)(=O)C2COC2)nc(-c2cc(N)nc(C=O)c2)n1.

What is the InChIKey of 6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde?

The InChIKey is XFUUGTCZTSBYRE-FCJAZMSBSA-N. The full InChI is InChI=1S/C19H24N6O4S/c1-12-9-28-4-3-25(12)18-7-17(24-30(2,27)15-10-29-11-15)22-19(23-18)13-5-14(8-26)21-16(20)6-13/h5-8,12,15H,3-4,9-11H2,1-2H3,(H2,20,21)/t12-,30-/m1/s1.

What are the key properties of 6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde?

6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde has a molecular weight of 432.51 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde is sourced from PubChem (CID 137422297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).