1-dodecyl-2H-pyrimidine

C16H30N2 — CID 139947942

IUPAC1-dodecyl-2H-pyrimidine
SMILESCCCCCCCCCCCCN1C=CC=NC1
InChIInChI=1S/C16H30N2/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-12-13-17-16-18/h12-13,15H,2-11,14,16H2,1H3
InChIKeyPKCWEIPNDDYBTJ-UHFFFAOYSA-N
MW250.43 g/mol
LogP4.76
Rot. Bonds11

About 1-dodecyl-2H-pyrimidine

1-dodecyl-2H-pyrimidine (PubChem CID 139947942) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 1-dodecyl-2H-pyrimidine.

Molecular Properties

Compound Name1-dodecyl-2H-pyrimidine
PubChem CID139947942
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name1-dodecyl-2H-pyrimidine
SMILESCCCCCCCCCCCCN1C=CC=NC1
InChIInChI=1S/C16H30N2/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-12-13-17-16-18/h12-13,15H,2-11,14,16H2,1H3
InChIKeyPKCWEIPNDDYBTJ-UHFFFAOYSA-N
XLogP4.76
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-dodecyl-2H-pyrimidine?
The IUPAC name of 1-dodecyl-2H-pyrimidine (CID 139947942) is 1-dodecyl-2H-pyrimidine.
What is the SMILES notation for 1-dodecyl-2H-pyrimidine?
The canonical SMILES for 1-dodecyl-2H-pyrimidine is CCCCCCCCCCCCN1C=CC=NC1.
What is the InChIKey of 1-dodecyl-2H-pyrimidine?
The InChIKey is PKCWEIPNDDYBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-12-13-17-16-18/h12-13,15H,2-11,14,16H2,1H3.
What are the key properties of 1-dodecyl-2H-pyrimidine?
1-dodecyl-2H-pyrimidine has a molecular weight of 250.43 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2H-pyrimidine is sourced from PubChem (CID 139947942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).