6-(3-aminocyclobutyl)-2-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine;dihydrochloride

C21H30Cl2N4O — CID 154901979

IUPAC6-(3-aminocyclobutyl)-2-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine;dihydrochloride
SMILESCc1ccc(OCCN(C)c2cc(C3CC(N)C3)nc(C3CC3)n2)cc1.Cl.Cl
InChIInChI=1S/C21H28N4O.2ClH/c1-14-3-7-18(8-4-14)26-10-9-25(2)20-13-19(16-11-17(22)12-16)23-21(24-20)15-5-6-15;;/h3-4,7-8,13,15-17H,5-6,9-12,22H2,1-2H3;2*1H
InChIKeySZWXRGHVENNTMM-UHFFFAOYSA-N
MW425.40 g/mol
LogP4.23
Rot. Bonds7

About 6-(3-aminocyclobutyl)-2-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine;dihydrochloride

6-(3-aminocyclobutyl)-2-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine;dihydrochloride (PubChem CID 154901979) has the molecular formula C21H30Cl2N4O and a molecular weight of 425.40 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-2-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-2-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine;dihydrochloride
PubChem CID154901979
Molecular FormulaC21H30Cl2N4O
Molecular Weight425.40 g/mol
Exact Mass424.18
IUPAC Name6-(3-aminocyclobutyl)-2-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine;dihydrochloride
SMILESCc1ccc(OCCN(C)c2cc(C3CC(N)C3)nc(C3CC3)n2)cc1.Cl.Cl
InChIInChI=1S/C21H28N4O.2ClH/c1-14-3-7-18(8-4-14)26-10-9-25(2)20-13-19(16-11-17(22)12-16)23-21(24-20)15-5-6-15;;/h3-4,7-8,13,15-17H,5-6,9-12,22H2,1-2H3;2*1H
InChIKeySZWXRGHVENNTMM-UHFFFAOYSA-N
XLogP4.23
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-2-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-2-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine;dihydrochloride (CID 154901979) is 6-(3-aminocyclobutyl)-2-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-2-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-2-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine;dihydrochloride is Cc1ccc(OCCN(C)c2cc(C3CC(N)C3)nc(C3CC3)n2)cc1.Cl.Cl.
What is the InChIKey of 6-(3-aminocyclobutyl)-2-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine;dihydrochloride?
The InChIKey is SZWXRGHVENNTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.2ClH/c1-14-3-7-18(8-4-14)26-10-9-25(2)20-13-19(16-11-17(22)12-16)23-21(24-20)15-5-6-15;;/h3-4,7-8,13,15-17H,5-6,9-12,22H2,1-2H3;2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-2-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine;dihydrochloride?
6-(3-aminocyclobutyl)-2-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine;dihydrochloride has a molecular weight of 425.40 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-2-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 154901979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).