1-hexyl-5-methylpyrimidine-2,4-dione

C22H36N4O4 — CID 139198201

IUPAC1-hexyl-5-methylpyrimidine-2,4-dione
SMILESCCCCCCn1cc(C)c(=O)[nH]c1=O.CCCCCCn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/2C11H18N2O2/c2*1-3-4-5-6-7-13-8-9(2)10(14)12-11(13)15/h2*8H,3-7H2,1-2H3,(H,12,14,15)
InChIKeyQTTBMAKDFDPSHK-UHFFFAOYSA-N
MW420.55 g/mol
LogP2.85
Rot. Bonds10

About 1-hexyl-5-methylpyrimidine-2,4-dione

1-hexyl-5-methylpyrimidine-2,4-dione (PubChem CID 139198201) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-hexyl-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-hexyl-5-methylpyrimidine-2,4-dione
PubChem CID139198201
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Name1-hexyl-5-methylpyrimidine-2,4-dione
SMILESCCCCCCn1cc(C)c(=O)[nH]c1=O.CCCCCCn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/2C11H18N2O2/c2*1-3-4-5-6-7-13-8-9(2)10(14)12-11(13)15/h2*8H,3-7H2,1-2H3,(H,12,14,15)
InChIKeyQTTBMAKDFDPSHK-UHFFFAOYSA-N
XLogP2.85
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.85
H-Bond Donors ≤ 52
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-hexyl-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-hexyl-5-methylpyrimidine-2,4-dione (CID 139198201) is 1-hexyl-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-hexyl-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-hexyl-5-methylpyrimidine-2,4-dione is CCCCCCn1cc(C)c(=O)[nH]c1=O.CCCCCCn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 1-hexyl-5-methylpyrimidine-2,4-dione?
The InChIKey is QTTBMAKDFDPSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H18N2O2/c2*1-3-4-5-6-7-13-8-9(2)10(14)12-11(13)15/h2*8H,3-7H2,1-2H3,(H,12,14,15).
What are the key properties of 1-hexyl-5-methylpyrimidine-2,4-dione?
1-hexyl-5-methylpyrimidine-2,4-dione has a molecular weight of 420.55 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 139198201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).