5-(3-aminopropyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride

C12H25Cl2N5 — CID 135260422

IUPAC5-(3-aminopropyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride
SMILESCCCCNc1nc(N)nc(C)c1CCCN.Cl.Cl
InChIInChI=1S/C12H23N5.2ClH/c1-3-4-8-15-11-10(6-5-7-13)9(2)16-12(14)17-11;;/h3-8,13H2,1-2H3,(H3,14,15,16,17);2*1H
InChIKeyVECLJKRSZPMGOJ-UHFFFAOYSA-N
MW310.27 g/mol
LogP2.31
Rot. Bonds7

About 5-(3-aminopropyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride

5-(3-aminopropyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride (PubChem CID 135260422) has the molecular formula C12H25Cl2N5 and a molecular weight of 310.27 g/mol. Its IUPAC name is 5-(3-aminopropyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name5-(3-aminopropyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride
PubChem CID135260422
Molecular FormulaC12H25Cl2N5
Molecular Weight310.27 g/mol
Exact Mass309.15
IUPAC Name5-(3-aminopropyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride
SMILESCCCCNc1nc(N)nc(C)c1CCCN.Cl.Cl
InChIInChI=1S/C12H23N5.2ClH/c1-3-4-8-15-11-10(6-5-7-13)9(2)16-12(14)17-11;;/h3-8,13H2,1-2H3,(H3,14,15,16,17);2*1H
InChIKeyVECLJKRSZPMGOJ-UHFFFAOYSA-N
XLogP2.31
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-(3-aminopropyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride?
The IUPAC name of 5-(3-aminopropyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride (CID 135260422) is 5-(3-aminopropyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride.
What is the SMILES notation for 5-(3-aminopropyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride?
The canonical SMILES for 5-(3-aminopropyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride is CCCCNc1nc(N)nc(C)c1CCCN.Cl.Cl.
What is the InChIKey of 5-(3-aminopropyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride?
The InChIKey is VECLJKRSZPMGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5.2ClH/c1-3-4-8-15-11-10(6-5-7-13)9(2)16-12(14)17-11;;/h3-8,13H2,1-2H3,(H3,14,15,16,17);2*1H.
What are the key properties of 5-(3-aminopropyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride?
5-(3-aminopropyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride has a molecular weight of 310.27 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 135260422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).