butane;5-butyl-4-methylpyrimidine;ethane;2-methylbutanal

C20H40N2O — CID 142121282

IUPACbutane;5-butyl-4-methylpyrimidine;ethane;2-methylbutanal
SMILESCC.CCC(C)C=O.CCCC.CCCCc1cncnc1C
InChIInChI=1S/C9H14N2.C5H10O.C4H10.C2H6/c1-3-4-5-9-6-10-7-11-8(9)2;1-3-5(2)4-6;1-3-4-2;1-2/h6-7H,3-5H2,1-2H3;4-5H,3H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyRSOLYWPJCAGNRK-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.19
Rot. Bonds6

About butane;5-butyl-4-methylpyrimidine;ethane;2-methylbutanal

butane;5-butyl-4-methylpyrimidine;ethane;2-methylbutanal (PubChem CID 142121282) has the molecular formula C20H40N2O and a molecular weight of 324.55 g/mol. Its IUPAC name is butane;5-butyl-4-methylpyrimidine;ethane;2-methylbutanal.

Molecular Properties

Compound Namebutane;5-butyl-4-methylpyrimidine;ethane;2-methylbutanal
PubChem CID142121282
Molecular FormulaC20H40N2O
Molecular Weight324.55 g/mol
Exact Mass324.31
IUPAC Namebutane;5-butyl-4-methylpyrimidine;ethane;2-methylbutanal
SMILESCC.CCC(C)C=O.CCCC.CCCCc1cncnc1C
InChIInChI=1S/C9H14N2.C5H10O.C4H10.C2H6/c1-3-4-5-9-6-10-7-11-8(9)2;1-3-5(2)4-6;1-3-4-2;1-2/h6-7H,3-5H2,1-2H3;4-5H,3H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyRSOLYWPJCAGNRK-UHFFFAOYSA-N
XLogP6.19
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;5-butyl-4-methylpyrimidine;ethane;2-methylbutanal?
The IUPAC name of butane;5-butyl-4-methylpyrimidine;ethane;2-methylbutanal (CID 142121282) is butane;5-butyl-4-methylpyrimidine;ethane;2-methylbutanal.
What is the SMILES notation for butane;5-butyl-4-methylpyrimidine;ethane;2-methylbutanal?
The canonical SMILES for butane;5-butyl-4-methylpyrimidine;ethane;2-methylbutanal is CC.CCC(C)C=O.CCCC.CCCCc1cncnc1C.
What is the InChIKey of butane;5-butyl-4-methylpyrimidine;ethane;2-methylbutanal?
The InChIKey is RSOLYWPJCAGNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2.C5H10O.C4H10.C2H6/c1-3-4-5-9-6-10-7-11-8(9)2;1-3-5(2)4-6;1-3-4-2;1-2/h6-7H,3-5H2,1-2H3;4-5H,3H2,1-2H3;3-4H2,1-2H3;1-2H3.
What are the key properties of butane;5-butyl-4-methylpyrimidine;ethane;2-methylbutanal?
butane;5-butyl-4-methylpyrimidine;ethane;2-methylbutanal has a molecular weight of 324.55 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;5-butyl-4-methylpyrimidine;ethane;2-methylbutanal is sourced from PubChem (CID 142121282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).