6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidin-4-amine;dihydrochloride

C21H30Cl2N6O — CID 154903388

IUPAC6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidin-4-amine;dihydrochloride
SMILESCOCc1nc(C2CC(N)C2)cc(N(C)CCc2nc3c(C)cccc3[nH]2)n1.Cl.Cl
InChIInChI=1S/C21H28N6O.2ClH/c1-13-5-4-6-16-21(13)26-18(23-16)7-8-27(2)20-11-17(14-9-15(22)10-14)24-19(25-20)12-28-3;;/h4-6,11,14-15H,7-10,12,22H2,1-3H3,(H,23,26);2*1H
InChIKeyJCZBLTVASBHUHU-UHFFFAOYSA-N
MW453.42 g/mol
LogP3.53
Rot. Bonds7

About 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidin-4-amine;dihydrochloride

6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidin-4-amine;dihydrochloride (PubChem CID 154903388) has the molecular formula C21H30Cl2N6O and a molecular weight of 453.42 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidin-4-amine;dihydrochloride
PubChem CID154903388
Molecular FormulaC21H30Cl2N6O
Molecular Weight453.42 g/mol
Exact Mass452.19
IUPAC Name6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidin-4-amine;dihydrochloride
SMILESCOCc1nc(C2CC(N)C2)cc(N(C)CCc2nc3c(C)cccc3[nH]2)n1.Cl.Cl
InChIInChI=1S/C21H28N6O.2ClH/c1-13-5-4-6-16-21(13)26-18(23-16)7-8-27(2)20-11-17(14-9-15(22)10-14)24-19(25-20)12-28-3;;/h4-6,11,14-15H,7-10,12,22H2,1-3H3,(H,23,26);2*1H
InChIKeyJCZBLTVASBHUHU-UHFFFAOYSA-N
XLogP3.53
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidin-4-amine;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidin-4-amine;dihydrochloride (CID 154903388) is 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidin-4-amine;dihydrochloride is COCc1nc(C2CC(N)C2)cc(N(C)CCc2nc3c(C)cccc3[nH]2)n1.Cl.Cl.
What is the InChIKey of 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidin-4-amine;dihydrochloride?
The InChIKey is JCZBLTVASBHUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O.2ClH/c1-13-5-4-6-16-21(13)26-18(23-16)7-8-27(2)20-11-17(14-9-15(22)10-14)24-19(25-20)12-28-3;;/h4-6,11,14-15H,7-10,12,22H2,1-3H3,(H,23,26);2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidin-4-amine;dihydrochloride?
6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidin-4-amine;dihydrochloride has a molecular weight of 453.42 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 154903388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).