(2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine

C₂₂H₂₂N₄S — CID 139063960

About (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine

(2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine (PubChem CID 139063960) has the molecular formula C₂₂H₂₂N₄S and a molecular weight of 374.51 g/mol. Its IUPAC name is (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine
• PubChem CID: 139063960
• Molecular Formula: C₂₂H₂₂N₄S
• Molecular Weight: 374.51 g/mol
• Exact Mass: 374.16
• IUPAC Name: (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine
• SMILES: C=CCN1c2ncnc(Sc3ccccc3)c2CN(C)[C@@H]1c1ccccc1
• InChI: InChI=1S/C22H22N4S/c1-3-14-26-20-19(15-25(2)22(26)17-10-6-4-7-11-17)21(24-16-23-20)27-18-12-8-5-9-13-18/h3-13,16,22H,1,14-15H2,2H3/t22-/m0/s1
• InChIKey: XIGOUWOBTVUQRI-QFIPXVFZSA-N
• XLogP: 4.76
• TPSA: 32.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.51
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine?

The IUPAC name of (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine (CID 139063960) is (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine.

What is the SMILES notation for (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine?

The canonical SMILES for (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine is C=CCN1c2ncnc(Sc3ccccc3)c2CN(C)[C@@H]1c1ccccc1.

What is the InChIKey of (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine?

The InChIKey is XIGOUWOBTVUQRI-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N4S/c1-3-14-26-20-19(15-25(2)22(26)17-10-6-4-7-11-17)21(24-16-23-20)27-18-12-8-5-9-13-18/h3-13,16,22H,1,14-15H2,2H3/t22-/m0/s1.

What are the key properties of (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine?

(2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine has a molecular weight of 374.51 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine is sourced from PubChem (CID 139063960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139063960 — identifiers, structure, computed properties (public domain)

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