6-(3-aminocyclobutyl)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride

C19H32Cl2N6O — CID 154902571

IUPAC6-(3-aminocyclobutyl)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride
SMILESCCc1c(C)nn(CCNc2cc(C3CC(N)C3)nc(COC)n2)c1C.Cl.Cl
InChIInChI=1S/C19H30N6O.2ClH/c1-5-16-12(2)24-25(13(16)3)7-6-21-18-10-17(14-8-15(20)9-14)22-19(23-18)11-26-4;;/h10,14-15H,5-9,11,20H2,1-4H3,(H,21,22,23);2*1H
InChIKeyOSUBXFUYTOPFOJ-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.16
Rot. Bonds8

About 6-(3-aminocyclobutyl)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride

6-(3-aminocyclobutyl)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride (PubChem CID 154902571) has the molecular formula C19H32Cl2N6O and a molecular weight of 431.41 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride
PubChem CID154902571
Molecular FormulaC19H32Cl2N6O
Molecular Weight431.41 g/mol
Exact Mass430.20
IUPAC Name6-(3-aminocyclobutyl)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride
SMILESCCc1c(C)nn(CCNc2cc(C3CC(N)C3)nc(COC)n2)c1C.Cl.Cl
InChIInChI=1S/C19H30N6O.2ClH/c1-5-16-12(2)24-25(13(16)3)7-6-21-18-10-17(14-8-15(20)9-14)22-19(23-18)11-26-4;;/h10,14-15H,5-9,11,20H2,1-4H3,(H,21,22,23);2*1H
InChIKeyOSUBXFUYTOPFOJ-UHFFFAOYSA-N
XLogP3.16
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride (CID 154902571) is 6-(3-aminocyclobutyl)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride is CCc1c(C)nn(CCNc2cc(C3CC(N)C3)nc(COC)n2)c1C.Cl.Cl.
What is the InChIKey of 6-(3-aminocyclobutyl)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride?
The InChIKey is OSUBXFUYTOPFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O.2ClH/c1-5-16-12(2)24-25(13(16)3)7-6-21-18-10-17(14-8-15(20)9-14)22-19(23-18)11-26-4;;/h10,14-15H,5-9,11,20H2,1-4H3,(H,21,22,23);2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride?
6-(3-aminocyclobutyl)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride has a molecular weight of 431.41 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 154902571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).