1-[3-[3-(3-aminopropylamino)propylamino]propyl]-5-methylpyrimidine-2,4-dione;trihydrochloride

C14H30Cl3N5O2 — CID 127037343

IUPAC1-[3-[3-(3-aminopropylamino)propylamino]propyl]-5-methylpyrimidine-2,4-dione;trihydrochloride
SMILESCc1cn(CCCNCCCNCCCN)c(=O)[nH]c1=O.Cl.Cl.Cl
InChIInChI=1S/C14H27N5O2.3ClH/c1-12-11-19(14(21)18-13(12)20)10-4-9-17-8-3-7-16-6-2-5-15;;;/h11,16-17H,2-10,15H2,1H3,(H,18,20,21);3*1H
InChIKeyFZHAFWXVWOPAHN-UHFFFAOYSA-N
MW406.79 g/mol
LogP0.42
Rot. Bonds11

About 1-[3-[3-(3-aminopropylamino)propylamino]propyl]-5-methylpyrimidine-2,4-dione;trihydrochloride

1-[3-[3-(3-aminopropylamino)propylamino]propyl]-5-methylpyrimidine-2,4-dione;trihydrochloride (PubChem CID 127037343) has the molecular formula C14H30Cl3N5O2 and a molecular weight of 406.79 g/mol. Its IUPAC name is 1-[3-[3-(3-aminopropylamino)propylamino]propyl]-5-methylpyrimidine-2,4-dione;trihydrochloride.

Molecular Properties

Compound Name1-[3-[3-(3-aminopropylamino)propylamino]propyl]-5-methylpyrimidine-2,4-dione;trihydrochloride
PubChem CID127037343
Molecular FormulaC14H30Cl3N5O2
Molecular Weight406.79 g/mol
Exact Mass405.15
IUPAC Name1-[3-[3-(3-aminopropylamino)propylamino]propyl]-5-methylpyrimidine-2,4-dione;trihydrochloride
SMILESCc1cn(CCCNCCCNCCCN)c(=O)[nH]c1=O.Cl.Cl.Cl
InChIInChI=1S/C14H27N5O2.3ClH/c1-12-11-19(14(21)18-13(12)20)10-4-9-17-8-3-7-16-6-2-5-15;;;/h11,16-17H,2-10,15H2,1H3,(H,18,20,21);3*1H
InChIKeyFZHAFWXVWOPAHN-UHFFFAOYSA-N
XLogP0.42
TPSA104.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.79
LogP ≤ 50.42
H-Bond Donors ≤ 54
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-[3-[3-(3-aminopropylamino)propylamino]propyl]-5-methylpyrimidine-2,4-dione;trihydrochloride?
The IUPAC name of 1-[3-[3-(3-aminopropylamino)propylamino]propyl]-5-methylpyrimidine-2,4-dione;trihydrochloride (CID 127037343) is 1-[3-[3-(3-aminopropylamino)propylamino]propyl]-5-methylpyrimidine-2,4-dione;trihydrochloride.
What is the SMILES notation for 1-[3-[3-(3-aminopropylamino)propylamino]propyl]-5-methylpyrimidine-2,4-dione;trihydrochloride?
The canonical SMILES for 1-[3-[3-(3-aminopropylamino)propylamino]propyl]-5-methylpyrimidine-2,4-dione;trihydrochloride is Cc1cn(CCCNCCCNCCCN)c(=O)[nH]c1=O.Cl.Cl.Cl.
What is the InChIKey of 1-[3-[3-(3-aminopropylamino)propylamino]propyl]-5-methylpyrimidine-2,4-dione;trihydrochloride?
The InChIKey is FZHAFWXVWOPAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O2.3ClH/c1-12-11-19(14(21)18-13(12)20)10-4-9-17-8-3-7-16-6-2-5-15;;;/h11,16-17H,2-10,15H2,1H3,(H,18,20,21);3*1H.
What are the key properties of 1-[3-[3-(3-aminopropylamino)propylamino]propyl]-5-methylpyrimidine-2,4-dione;trihydrochloride?
1-[3-[3-(3-aminopropylamino)propylamino]propyl]-5-methylpyrimidine-2,4-dione;trihydrochloride has a molecular weight of 406.79 g/mol, XLogP of 0.42, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-aminopropylamino)propylamino]propyl]-5-methylpyrimidine-2,4-dione;trihydrochloride is sourced from PubChem (CID 127037343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).