6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]pyrimidin-4-amine;dihydrochloride

C21H30Cl2N6O — CID 154902600

IUPAC6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]pyrimidin-4-amine;dihydrochloride
SMILESCOCc1nc(NCc2nc3ccccc3n2C(C)C)cc(C2CC(N)C2)n1.Cl.Cl
InChIInChI=1S/C21H28N6O.2ClH/c1-13(2)27-18-7-5-4-6-16(18)25-21(27)11-23-19-10-17(14-8-15(22)9-14)24-20(26-19)12-28-3;;/h4-7,10,13-15H,8-9,11-12,22H2,1-3H3,(H,23,24,26);2*1H
InChIKeyGPJAJQFPXLJJFI-UHFFFAOYSA-N
MW453.42 g/mol
LogP4.21
Rot. Bonds7

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

6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]pyrimidin-4-amine;dihydrochloride (PubChem CID 154902600) has the molecular formula C21H30Cl2N6O and a molecular weight of 453.42 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]pyrimidin-4-amine;dihydrochloride
PubChem CID154902600
Molecular FormulaC21H30Cl2N6O
Molecular Weight453.42 g/mol
Exact Mass452.19
IUPAC Name6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]pyrimidin-4-amine;dihydrochloride
SMILESCOCc1nc(NCc2nc3ccccc3n2C(C)C)cc(C2CC(N)C2)n1.Cl.Cl
InChIInChI=1S/C21H28N6O.2ClH/c1-13(2)27-18-7-5-4-6-16(18)25-21(27)11-23-19-10-17(14-8-15(22)9-14)24-20(26-19)12-28-3;;/h4-7,10,13-15H,8-9,11-12,22H2,1-3H3,(H,23,24,26);2*1H
InChIKeyGPJAJQFPXLJJFI-UHFFFAOYSA-N
XLogP4.21
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3-aminocyclobutyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine
CID 91789252
6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-4-amine;dihydrochloride
CID 154902019
N-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine
CID 91790618
6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-[[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl]pyrimidin-4-amine;dihydrochloride
CID 154902085
N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline
CID 60835044
6-(3-aminocyclobutyl)-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-2-methylpyrimidin-4-amine
CID 91763873
6-(3-aminocyclobutyl)-N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine
CID 91760895
6-(3-aminocyclobutyl)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride
CID 154902571
3-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one;dihydrochloride
CID 154902261
6-(3-aminocyclobutyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(methoxymethyl)pyrimidin-4-amine
CID 91786557
6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrimidin-4-amine
CID 91793326
3-(1-propan-2-ylbenzimidazol-2-yl)cyclopentan-1-amine
CID 66032382

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]pyrimidin-4-amine;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]pyrimidin-4-amine;dihydrochloride (CID 154902600) is 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]pyrimidin-4-amine;dihydrochloride is COCc1nc(NCc2nc3ccccc3n2C(C)C)cc(C2CC(N)C2)n1.Cl.Cl.
What is the InChIKey of 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]pyrimidin-4-amine;dihydrochloride?
The InChIKey is GPJAJQFPXLJJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O.2ClH/c1-13(2)27-18-7-5-4-6-16(18)25-21(27)11-23-19-10-17(14-8-15(22)9-14)24-20(26-19)12-28-3;;/h4-7,10,13-15H,8-9,11-12,22H2,1-3H3,(H,23,24,26);2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]pyrimidin-4-amine;dihydrochloride?
6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]pyrimidin-4-amine;dihydrochloride has a molecular weight of 453.42 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 154902600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).