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

C20H32N4O — CID 178100135

IUPAC6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine
SMILESCCCCNC1=C(N(C)Cc2ccccc2)NC(OCCCC)N=C1
InChIInChI=1S/C20H32N4O/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/h8-12,15,20-21,23H,4-7,13-14,16H2,1-3H3
InChIKeyJAACVSXRSAIEPN-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.45
Rot. Bonds11

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

6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine (PubChem CID 178100135) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine.

Molecular Properties

Compound Name6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine
PubChem CID178100135
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine
SMILESCCCCNC1=C(N(C)Cc2ccccc2)NC(OCCCC)N=C1
InChIInChI=1S/C20H32N4O/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/h8-12,15,20-21,23H,4-7,13-14,16H2,1-3H3
InChIKeyJAACVSXRSAIEPN-UHFFFAOYSA-N
XLogP3.45
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
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 6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine?
The IUPAC name of 6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine (CID 178100135) is 6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine.
What is the SMILES notation for 6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine?
The canonical SMILES for 6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine is CCCCNC1=C(N(C)Cc2ccccc2)NC(OCCCC)N=C1.
What is the InChIKey of 6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine?
The InChIKey is JAACVSXRSAIEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/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/h8-12,15,20-21,23H,4-7,13-14,16H2,1-3H3.
What are the key properties of 6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine?
6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine has a molecular weight of 344.50 g/mol, XLogP of 3.45, 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 is sourced from PubChem (CID 178100135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).