5-isocyano-4-methyl-2-[4-(1-methylpiperidin-4-yl)butyl]pyrimidine

C16H24N4 — CID 59140967

IUPAC5-isocyano-4-methyl-2-[4-(1-methylpiperidin-4-yl)butyl]pyrimidine
SMILES[C-]#[N+]c1cnc(CCCCC2CCN(C)CC2)nc1C
InChIInChI=1S/C16H24N4/c1-13-15(17-2)12-18-16(19-13)7-5-4-6-14-8-10-20(3)11-9-14/h12,14H,4-11H2,1,3H3
InChIKeyVWHCCAKMWSKROP-UHFFFAOYSA-N
MW272.40 g/mol
LogP3.39
Rot. Bonds5

About 5-isocyano-4-methyl-2-[4-(1-methylpiperidin-4-yl)butyl]pyrimidine

5-isocyano-4-methyl-2-[4-(1-methylpiperidin-4-yl)butyl]pyrimidine (PubChem CID 59140967) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 5-isocyano-4-methyl-2-[4-(1-methylpiperidin-4-yl)butyl]pyrimidine.

Molecular Properties

Compound Name5-isocyano-4-methyl-2-[4-(1-methylpiperidin-4-yl)butyl]pyrimidine
PubChem CID59140967
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name5-isocyano-4-methyl-2-[4-(1-methylpiperidin-4-yl)butyl]pyrimidine
SMILES[C-]#[N+]c1cnc(CCCCC2CCN(C)CC2)nc1C
InChIInChI=1S/C16H24N4/c1-13-15(17-2)12-18-16(19-13)7-5-4-6-14-8-10-20(3)11-9-14/h12,14H,4-11H2,1,3H3
InChIKeyVWHCCAKMWSKROP-UHFFFAOYSA-N
XLogP3.39
TPSA33.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-isocyano-4-methyl-2-[4-(1-methylpiperidin-4-yl)butyl]pyrimidine?
The IUPAC name of 5-isocyano-4-methyl-2-[4-(1-methylpiperidin-4-yl)butyl]pyrimidine (CID 59140967) is 5-isocyano-4-methyl-2-[4-(1-methylpiperidin-4-yl)butyl]pyrimidine.
What is the SMILES notation for 5-isocyano-4-methyl-2-[4-(1-methylpiperidin-4-yl)butyl]pyrimidine?
The canonical SMILES for 5-isocyano-4-methyl-2-[4-(1-methylpiperidin-4-yl)butyl]pyrimidine is [C-]#[N+]c1cnc(CCCCC2CCN(C)CC2)nc1C.
What is the InChIKey of 5-isocyano-4-methyl-2-[4-(1-methylpiperidin-4-yl)butyl]pyrimidine?
The InChIKey is VWHCCAKMWSKROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-13-15(17-2)12-18-16(19-13)7-5-4-6-14-8-10-20(3)11-9-14/h12,14H,4-11H2,1,3H3.
What are the key properties of 5-isocyano-4-methyl-2-[4-(1-methylpiperidin-4-yl)butyl]pyrimidine?
5-isocyano-4-methyl-2-[4-(1-methylpiperidin-4-yl)butyl]pyrimidine has a molecular weight of 272.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-4-methyl-2-[4-(1-methylpiperidin-4-yl)butyl]pyrimidine is sourced from PubChem (CID 59140967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).