1,7-dicyclopropyl-5-(3-phenylpropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C21H22N4O2S — CID 24623261

IUPAC1,7-dicyclopropyl-5-(3-phenylpropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCCCc3ccccc3)c12
InChIInChI=1S/C21H22N4O2S/c26-19-16-18(25(15-10-11-15)21(27)24-19)22-17(14-8-9-14)23-20(16)28-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,24,26,27)
InChIKeyUMFWNGMHMCKZPT-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.42
Rot. Bonds7

About 1,7-dicyclopropyl-5-(3-phenylpropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

1,7-dicyclopropyl-5-(3-phenylpropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 24623261) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1,7-dicyclopropyl-5-(3-phenylpropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,7-dicyclopropyl-5-(3-phenylpropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID24623261
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name1,7-dicyclopropyl-5-(3-phenylpropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCCCc3ccccc3)c12
InChIInChI=1S/C21H22N4O2S/c26-19-16-18(25(15-10-11-15)21(27)24-19)22-17(14-8-9-14)23-20(16)28-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,24,26,27)
InChIKeyUMFWNGMHMCKZPT-UHFFFAOYSA-N
XLogP3.42
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,7-dicyclopropyl-5-(3-phenylpropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,7-dicyclopropyl-5-(3-phenylpropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 24623261) is 1,7-dicyclopropyl-5-(3-phenylpropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,7-dicyclopropyl-5-(3-phenylpropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,7-dicyclopropyl-5-(3-phenylpropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCCCc3ccccc3)c12.
What is the InChIKey of 1,7-dicyclopropyl-5-(3-phenylpropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is UMFWNGMHMCKZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-19-16-18(25(15-10-11-15)21(27)24-19)22-17(14-8-9-14)23-20(16)28-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,24,26,27).
What are the key properties of 1,7-dicyclopropyl-5-(3-phenylpropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
1,7-dicyclopropyl-5-(3-phenylpropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 394.50 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dicyclopropyl-5-(3-phenylpropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 24623261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).