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

C21H36N4O2 — CID 178100296

IUPAC6-N-benzyl-2-butoxy-6-N-methyl-5-N-prop-2-enyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate
SMILESC=CCNC1=C(N(C)Cc2ccccc2)NC(OCCCC)N=C1.CC.O
InChIInChI=1S/C19H28N4O.C2H6.H2O/c1-4-6-13-24-19-21-14-17(20-12-5-2)18(22-19)23(3)15-16-10-8-7-9-11-16;1-2;/h5,7-11,14,19-20,22H,2,4,6,12-13,15H2,1,3H3;1-2H3;1H2
InChIKeyDMXGQNSVVGGMQB-UHFFFAOYSA-N
MW376.55 g/mol
LogP3.04
Rot. Bonds10

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

6-N-benzyl-2-butoxy-6-N-methyl-5-N-prop-2-enyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate (PubChem CID 178100296) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 6-N-benzyl-2-butoxy-6-N-methyl-5-N-prop-2-enyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate.

Molecular Properties

Compound Name6-N-benzyl-2-butoxy-6-N-methyl-5-N-prop-2-enyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate
PubChem CID178100296
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name6-N-benzyl-2-butoxy-6-N-methyl-5-N-prop-2-enyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate
SMILESC=CCNC1=C(N(C)Cc2ccccc2)NC(OCCCC)N=C1.CC.O
InChIInChI=1S/C19H28N4O.C2H6.H2O/c1-4-6-13-24-19-21-14-17(20-12-5-2)18(22-19)23(3)15-16-10-8-7-9-11-16;1-2;/h5,7-11,14,19-20,22H,2,4,6,12-13,15H2,1,3H3;1-2H3;1H2
InChIKeyDMXGQNSVVGGMQB-UHFFFAOYSA-N
XLogP3.04
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-butoxy-6-N-methyl-5-N-prop-2-enyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate?
The IUPAC name of 6-N-benzyl-2-butoxy-6-N-methyl-5-N-prop-2-enyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate (CID 178100296) is 6-N-benzyl-2-butoxy-6-N-methyl-5-N-prop-2-enyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate.
What is the SMILES notation for 6-N-benzyl-2-butoxy-6-N-methyl-5-N-prop-2-enyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate?
The canonical SMILES for 6-N-benzyl-2-butoxy-6-N-methyl-5-N-prop-2-enyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate is C=CCNC1=C(N(C)Cc2ccccc2)NC(OCCCC)N=C1.CC.O.
What is the InChIKey of 6-N-benzyl-2-butoxy-6-N-methyl-5-N-prop-2-enyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate?
The InChIKey is DMXGQNSVVGGMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.C2H6.H2O/c1-4-6-13-24-19-21-14-17(20-12-5-2)18(22-19)23(3)15-16-10-8-7-9-11-16;1-2;/h5,7-11,14,19-20,22H,2,4,6,12-13,15H2,1,3H3;1-2H3;1H2.
What are the key properties of 6-N-benzyl-2-butoxy-6-N-methyl-5-N-prop-2-enyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate?
6-N-benzyl-2-butoxy-6-N-methyl-5-N-prop-2-enyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate has a molecular weight of 376.55 g/mol, XLogP of 3.04, 10 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-6-N-methyl-5-N-prop-2-enyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate is sourced from PubChem (CID 178100296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).