1-[3-methyl-1,7-bis(methylamino)heptan-4-yl]-2-sulfanylidenepyrimidin-4-one

C14H26N4OS — CID 123300445

IUPAC1-[3-methyl-1,7-bis(methylamino)heptan-4-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCNCCCC(C(C)CCNC)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C14H26N4OS/c1-11(6-9-16-3)12(5-4-8-15-2)18-10-7-13(19)17-14(18)20/h7,10-12,15-16H,4-6,8-9H2,1-3H3,(H,17,19,20)
InChIKeyAQBNOWIKXSSFRV-UHFFFAOYSA-N
MW298.46 g/mol
LogP1.69
Rot. Bonds9

About 1-[3-methyl-1,7-bis(methylamino)heptan-4-yl]-2-sulfanylidenepyrimidin-4-one

1-[3-methyl-1,7-bis(methylamino)heptan-4-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 123300445) has the molecular formula C14H26N4OS and a molecular weight of 298.46 g/mol. Its IUPAC name is 1-[3-methyl-1,7-bis(methylamino)heptan-4-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[3-methyl-1,7-bis(methylamino)heptan-4-yl]-2-sulfanylidenepyrimidin-4-one
PubChem CID123300445
Molecular FormulaC14H26N4OS
Molecular Weight298.46 g/mol
Exact Mass298.18
IUPAC Name1-[3-methyl-1,7-bis(methylamino)heptan-4-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCNCCCC(C(C)CCNC)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C14H26N4OS/c1-11(6-9-16-3)12(5-4-8-15-2)18-10-7-13(19)17-14(18)20/h7,10-12,15-16H,4-6,8-9H2,1-3H3,(H,17,19,20)
InChIKeyAQBNOWIKXSSFRV-UHFFFAOYSA-N
XLogP1.69
TPSA61.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1,7-bis(methylamino)heptan-4-yl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[3-methyl-1,7-bis(methylamino)heptan-4-yl]-2-sulfanylidenepyrimidin-4-one (CID 123300445) is 1-[3-methyl-1,7-bis(methylamino)heptan-4-yl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[3-methyl-1,7-bis(methylamino)heptan-4-yl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[3-methyl-1,7-bis(methylamino)heptan-4-yl]-2-sulfanylidenepyrimidin-4-one is CNCCCC(C(C)CCNC)n1ccc(=O)[nH]c1=S.
What is the InChIKey of 1-[3-methyl-1,7-bis(methylamino)heptan-4-yl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is AQBNOWIKXSSFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4OS/c1-11(6-9-16-3)12(5-4-8-15-2)18-10-7-13(19)17-14(18)20/h7,10-12,15-16H,4-6,8-9H2,1-3H3,(H,17,19,20).
What are the key properties of 1-[3-methyl-1,7-bis(methylamino)heptan-4-yl]-2-sulfanylidenepyrimidin-4-one?
1-[3-methyl-1,7-bis(methylamino)heptan-4-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 298.46 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1,7-bis(methylamino)heptan-4-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 123300445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).