1-[12-(2-iminopyrimidin-1-yl)dodecyl]pyrimidin-2-imine;hydrobromide

C20H33BrN6 — CID 45263801

IUPAC1-[12-(2-iminopyrimidin-1-yl)dodecyl]pyrimidin-2-imine;hydrobromide
SMILESBr.[H]/N=c1\ncccn1CCCCCCCCCCCCn1cccn/c1=N\[H]
InChIInChI=1S/C20H32N6.BrH/c21-19-23-13-11-17-25(19)15-9-7-5-3-1-2-4-6-8-10-16-26-18-12-14-24-20(26)22;/h11-14,17-18,21-22H,1-10,15-16H2;1H/b21-19+,22-20+;
InChIKeyNEXJNNYJOUSPDI-ULQNKYRSSA-N
MW437.43 g/mol
LogP4.22
Rot. Bonds13

About 1-[12-(2-iminopyrimidin-1-yl)dodecyl]pyrimidin-2-imine;hydrobromide

1-[12-(2-iminopyrimidin-1-yl)dodecyl]pyrimidin-2-imine;hydrobromide (PubChem CID 45263801) has the molecular formula C20H33BrN6 and a molecular weight of 437.43 g/mol. Its IUPAC name is 1-[12-(2-iminopyrimidin-1-yl)dodecyl]pyrimidin-2-imine;hydrobromide.

Molecular Properties

Compound Name1-[12-(2-iminopyrimidin-1-yl)dodecyl]pyrimidin-2-imine;hydrobromide
PubChem CID45263801
Molecular FormulaC20H33BrN6
Molecular Weight437.43 g/mol
Exact Mass436.20
IUPAC Name1-[12-(2-iminopyrimidin-1-yl)dodecyl]pyrimidin-2-imine;hydrobromide
SMILESBr.[H]/N=c1\ncccn1CCCCCCCCCCCCn1cccn/c1=N\[H]
InChIInChI=1S/C20H32N6.BrH/c21-19-23-13-11-17-25(19)15-9-7-5-3-1-2-4-6-8-10-16-26-18-12-14-24-20(26)22;/h11-14,17-18,21-22H,1-10,15-16H2;1H/b21-19+,22-20+;
InChIKeyNEXJNNYJOUSPDI-ULQNKYRSSA-N
XLogP4.22
TPSA83.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 54.22
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-[12-(2-iminopyrimidin-1-yl)dodecyl]pyrimidin-2-imine;hydrobromide?
The IUPAC name of 1-[12-(2-iminopyrimidin-1-yl)dodecyl]pyrimidin-2-imine;hydrobromide (CID 45263801) is 1-[12-(2-iminopyrimidin-1-yl)dodecyl]pyrimidin-2-imine;hydrobromide.
What is the SMILES notation for 1-[12-(2-iminopyrimidin-1-yl)dodecyl]pyrimidin-2-imine;hydrobromide?
The canonical SMILES for 1-[12-(2-iminopyrimidin-1-yl)dodecyl]pyrimidin-2-imine;hydrobromide is Br.[H]/N=c1\ncccn1CCCCCCCCCCCCn1cccn/c1=N\[H].
What is the InChIKey of 1-[12-(2-iminopyrimidin-1-yl)dodecyl]pyrimidin-2-imine;hydrobromide?
The InChIKey is NEXJNNYJOUSPDI-ULQNKYRSSA-N. The full InChI is InChI=1S/C20H32N6.BrH/c21-19-23-13-11-17-25(19)15-9-7-5-3-1-2-4-6-8-10-16-26-18-12-14-24-20(26)22;/h11-14,17-18,21-22H,1-10,15-16H2;1H/b21-19+,22-20+;.
What are the key properties of 1-[12-(2-iminopyrimidin-1-yl)dodecyl]pyrimidin-2-imine;hydrobromide?
1-[12-(2-iminopyrimidin-1-yl)dodecyl]pyrimidin-2-imine;hydrobromide has a molecular weight of 437.43 g/mol, XLogP of 4.22, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(2-iminopyrimidin-1-yl)dodecyl]pyrimidin-2-imine;hydrobromide is sourced from PubChem (CID 45263801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).