6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate

C22H40N4O2 — CID 178100134

IUPAC6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate
SMILESCC.CCCCNC1=C(N(C)Cc2ccccc2)NC(OCCCC)N=C1.O
InChIInChI=1S/C20H32N4O.C2H6.H2O/c1-4-6-13-21-18-15-22-20(25-14-7-5-2)23-19(18)24(3)16-17-11-9-8-10-12-17;1-2;/h8-12,15,20-21,23H,4-7,13-14,16H2,1-3H3;1-2H3;1H2
InChIKeyHLDFEDBAVMURLN-UHFFFAOYSA-N
MW392.59 g/mol
LogP3.65
Rot. Bonds11

About 6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate

6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate (PubChem CID 178100134) has the molecular formula C22H40N4O2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate.

Molecular Properties

Compound Name6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate
PubChem CID178100134
Molecular FormulaC22H40N4O2
Molecular Weight392.59 g/mol
Exact Mass392.32
IUPAC Name6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate
SMILESCC.CCCCNC1=C(N(C)Cc2ccccc2)NC(OCCCC)N=C1.O
InChIInChI=1S/C20H32N4O.C2H6.H2O/c1-4-6-13-21-18-15-22-20(25-14-7-5-2)23-19(18)24(3)16-17-11-9-8-10-12-17;1-2;/h8-12,15,20-21,23H,4-7,13-14,16H2,1-3H3;1-2H3;1H2
InChIKeyHLDFEDBAVMURLN-UHFFFAOYSA-N
XLogP3.65
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate?
The IUPAC name of 6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate (CID 178100134) is 6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate.
What is the SMILES notation for 6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate?
The canonical SMILES for 6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate is CC.CCCCNC1=C(N(C)Cc2ccccc2)NC(OCCCC)N=C1.O.
What is the InChIKey of 6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate?
The InChIKey is HLDFEDBAVMURLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.C2H6.H2O/c1-4-6-13-21-18-15-22-20(25-14-7-5-2)23-19(18)24(3)16-17-11-9-8-10-12-17;1-2;/h8-12,15,20-21,23H,4-7,13-14,16H2,1-3H3;1-2H3;1H2.
What are the key properties of 6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate?
6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate has a molecular weight of 392.59 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate is sourced from PubChem (CID 178100134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).