6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidine-2,4-diamine;dihydrochloride

C16H27Cl2N7O — CID 154901529

IUPAC6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidine-2,4-diamine;dihydrochloride
SMILESCC(C)Cc1noc(CN(C)c2cc(C3CC(N)C3)nc(N)n2)n1.Cl.Cl
InChIInChI=1S/C16H25N7O.2ClH/c1-9(2)4-13-20-15(24-22-13)8-23(3)14-7-12(19-16(18)21-14)10-5-11(17)6-10;;/h7,9-11H,4-6,8,17H2,1-3H3,(H2,18,19,21);2*1H
InChIKeyTVCWQJMLIWQJIQ-UHFFFAOYSA-N
MW404.35 g/mol
LogP2.33
Rot. Bonds6

About 6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidine-2,4-diamine;dihydrochloride

6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidine-2,4-diamine;dihydrochloride (PubChem CID 154901529) has the molecular formula C16H27Cl2N7O and a molecular weight of 404.35 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidine-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidine-2,4-diamine;dihydrochloride
PubChem CID154901529
Molecular FormulaC16H27Cl2N7O
Molecular Weight404.35 g/mol
Exact Mass403.17
IUPAC Name6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidine-2,4-diamine;dihydrochloride
SMILESCC(C)Cc1noc(CN(C)c2cc(C3CC(N)C3)nc(N)n2)n1.Cl.Cl
InChIInChI=1S/C16H25N7O.2ClH/c1-9(2)4-13-20-15(24-22-13)8-23(3)14-7-12(19-16(18)21-14)10-5-11(17)6-10;;/h7,9-11H,4-6,8,17H2,1-3H3,(H2,18,19,21);2*1H
InChIKeyTVCWQJMLIWQJIQ-UHFFFAOYSA-N
XLogP2.33
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidine-2,4-diamine;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidine-2,4-diamine;dihydrochloride (CID 154901529) is 6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidine-2,4-diamine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidine-2,4-diamine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidine-2,4-diamine;dihydrochloride is CC(C)Cc1noc(CN(C)c2cc(C3CC(N)C3)nc(N)n2)n1.Cl.Cl.
What is the InChIKey of 6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidine-2,4-diamine;dihydrochloride?
The InChIKey is TVCWQJMLIWQJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O.2ClH/c1-9(2)4-13-20-15(24-22-13)8-23(3)14-7-12(19-16(18)21-14)10-5-11(17)6-10;;/h7,9-11H,4-6,8,17H2,1-3H3,(H2,18,19,21);2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidine-2,4-diamine;dihydrochloride?
6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidine-2,4-diamine;dihydrochloride has a molecular weight of 404.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 154901529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).