2-[12-(1,4,5,6-tetrahydropyrimidin-2-yl)dodecyl]-1,4,5,6-tetrahydropyrimidine;dihydrochloride

C20H40Cl2N4 — CID 24741617

IUPAC2-[12-(1,4,5,6-tetrahydropyrimidin-2-yl)dodecyl]-1,4,5,6-tetrahydropyrimidine;dihydrochloride
SMILESC(CCCCCCC1=NCCCN1)CCCCCC1=NCCCN1.Cl.Cl
InChIInChI=1S/C20H38N4.2ClH/c1(3-5-7-9-13-19-21-15-11-16-22-19)2-4-6-8-10-14-20-23-17-12-18-24-20;;/h1-18H2,(H,21,22)(H,23,24);2*1H
InChIKeyOWBMEPBIOPRQGJ-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.29
Rot. Bonds13

About 2-[12-(1,4,5,6-tetrahydropyrimidin-2-yl)dodecyl]-1,4,5,6-tetrahydropyrimidine;dihydrochloride

2-[12-(1,4,5,6-tetrahydropyrimidin-2-yl)dodecyl]-1,4,5,6-tetrahydropyrimidine;dihydrochloride (PubChem CID 24741617) has the molecular formula C20H40Cl2N4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[12-(1,4,5,6-tetrahydropyrimidin-2-yl)dodecyl]-1,4,5,6-tetrahydropyrimidine;dihydrochloride.

Molecular Properties

Compound Name2-[12-(1,4,5,6-tetrahydropyrimidin-2-yl)dodecyl]-1,4,5,6-tetrahydropyrimidine;dihydrochloride
PubChem CID24741617
Molecular FormulaC20H40Cl2N4
Molecular Weight407.47 g/mol
Exact Mass406.26
IUPAC Name2-[12-(1,4,5,6-tetrahydropyrimidin-2-yl)dodecyl]-1,4,5,6-tetrahydropyrimidine;dihydrochloride
SMILESC(CCCCCCC1=NCCCN1)CCCCCC1=NCCCN1.Cl.Cl
InChIInChI=1S/C20H38N4.2ClH/c1(3-5-7-9-13-19-21-15-11-16-22-19)2-4-6-8-10-14-20-23-17-12-18-24-20;;/h1-18H2,(H,21,22)(H,23,24);2*1H
InChIKeyOWBMEPBIOPRQGJ-UHFFFAOYSA-N
XLogP5.29
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[12-(1,4,5,6-tetrahydropyrimidin-2-yl)dodecyl]-1,4,5,6-tetrahydropyrimidine;dihydrochloride?
The IUPAC name of 2-[12-(1,4,5,6-tetrahydropyrimidin-2-yl)dodecyl]-1,4,5,6-tetrahydropyrimidine;dihydrochloride (CID 24741617) is 2-[12-(1,4,5,6-tetrahydropyrimidin-2-yl)dodecyl]-1,4,5,6-tetrahydropyrimidine;dihydrochloride.
What is the SMILES notation for 2-[12-(1,4,5,6-tetrahydropyrimidin-2-yl)dodecyl]-1,4,5,6-tetrahydropyrimidine;dihydrochloride?
The canonical SMILES for 2-[12-(1,4,5,6-tetrahydropyrimidin-2-yl)dodecyl]-1,4,5,6-tetrahydropyrimidine;dihydrochloride is C(CCCCCCC1=NCCCN1)CCCCCC1=NCCCN1.Cl.Cl.
What is the InChIKey of 2-[12-(1,4,5,6-tetrahydropyrimidin-2-yl)dodecyl]-1,4,5,6-tetrahydropyrimidine;dihydrochloride?
The InChIKey is OWBMEPBIOPRQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4.2ClH/c1(3-5-7-9-13-19-21-15-11-16-22-19)2-4-6-8-10-14-20-23-17-12-18-24-20;;/h1-18H2,(H,21,22)(H,23,24);2*1H.
What are the key properties of 2-[12-(1,4,5,6-tetrahydropyrimidin-2-yl)dodecyl]-1,4,5,6-tetrahydropyrimidine;dihydrochloride?
2-[12-(1,4,5,6-tetrahydropyrimidin-2-yl)dodecyl]-1,4,5,6-tetrahydropyrimidine;dihydrochloride has a molecular weight of 407.47 g/mol, XLogP of 5.29, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(1,4,5,6-tetrahydropyrimidin-2-yl)dodecyl]-1,4,5,6-tetrahydropyrimidine;dihydrochloride is sourced from PubChem (CID 24741617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).