2-[[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-methylamino]methyl]-3H-quinazolin-4-one;dihydrochloride

C20H26Cl2N6O2 — CID 154902812

IUPAC2-[[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-methylamino]methyl]-3H-quinazolin-4-one;dihydrochloride
SMILESCOCc1nc(C2CC(N)C2)cc(N(C)Cc2nc3ccccc3c(=O)[nH]2)n1.Cl.Cl
InChIInChI=1S/C20H24N6O2.2ClH/c1-26(10-17-22-15-6-4-3-5-14(15)20(27)25-17)19-9-16(12-7-13(21)8-12)23-18(24-19)11-28-2;;/h3-6,9,12-13H,7-8,10-11,21H2,1-2H3,(H,22,25,27);2*1H
InChIKeyLJSUFDIFCYJIQI-UHFFFAOYSA-N
MW453.37 g/mol
LogP2.54
Rot. Bonds6

About 2-[[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-methylamino]methyl]-3H-quinazolin-4-one;dihydrochloride

2-[[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-methylamino]methyl]-3H-quinazolin-4-one;dihydrochloride (PubChem CID 154902812) has the molecular formula C20H26Cl2N6O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is 2-[[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-methylamino]methyl]-3H-quinazolin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-[[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-methylamino]methyl]-3H-quinazolin-4-one;dihydrochloride
PubChem CID154902812
Molecular FormulaC20H26Cl2N6O2
Molecular Weight453.37 g/mol
Exact Mass452.15
IUPAC Name2-[[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-methylamino]methyl]-3H-quinazolin-4-one;dihydrochloride
SMILESCOCc1nc(C2CC(N)C2)cc(N(C)Cc2nc3ccccc3c(=O)[nH]2)n1.Cl.Cl
InChIInChI=1S/C20H24N6O2.2ClH/c1-26(10-17-22-15-6-4-3-5-14(15)20(27)25-17)19-9-16(12-7-13(21)8-12)23-18(24-19)11-28-2;;/h3-6,9,12-13H,7-8,10-11,21H2,1-2H3,(H,22,25,27);2*1H
InChIKeyLJSUFDIFCYJIQI-UHFFFAOYSA-N
XLogP2.54
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-methylamino]methyl]-3H-quinazolin-4-one
CID 136664824
6-(3-aminocyclobutyl)-N-(1H-benzimidazol-2-ylmethyl)-2-cyclopropyl-N-methylpyrimidin-4-amine
CID 91771660
6-(3-aminocyclobutyl)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(methoxymethyl)-N-methylpyrimidin-4-amine;dihydrochloride
CID 154902611
6-(3-aminocyclobutyl)-N-(1H-benzimidazol-2-ylmethyl)-N-methylpyrimidin-4-amine;dihydrochloride
CID 154902450
2-[[2,2-dimethyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclobutyl]methyl]-3H-quinazolin-4-one
CID 137187410
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135799564
6-(3-aminocyclobutyl)-4-N-methyl-4-N-(quinolin-5-ylmethyl)pyrimidine-2,4-diamine
CID 91778439
2-[[cycloheptyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135850085
2-[[(2-methoxyphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135756594
2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-3H-quinazolin-4-one
CID 135718756
2-[[methyl(3-methylbutyl)amino]methyl]-3H-quinazolin-4-one
CID 162424449

Frequently Asked Questions

What is the IUPAC name of 2-[[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-methylamino]methyl]-3H-quinazolin-4-one;dihydrochloride?
The IUPAC name of 2-[[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-methylamino]methyl]-3H-quinazolin-4-one;dihydrochloride (CID 154902812) is 2-[[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-methylamino]methyl]-3H-quinazolin-4-one;dihydrochloride.
What is the SMILES notation for 2-[[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-methylamino]methyl]-3H-quinazolin-4-one;dihydrochloride?
The canonical SMILES for 2-[[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-methylamino]methyl]-3H-quinazolin-4-one;dihydrochloride is COCc1nc(C2CC(N)C2)cc(N(C)Cc2nc3ccccc3c(=O)[nH]2)n1.Cl.Cl.
What is the InChIKey of 2-[[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-methylamino]methyl]-3H-quinazolin-4-one;dihydrochloride?
The InChIKey is LJSUFDIFCYJIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2.2ClH/c1-26(10-17-22-15-6-4-3-5-14(15)20(27)25-17)19-9-16(12-7-13(21)8-12)23-18(24-19)11-28-2;;/h3-6,9,12-13H,7-8,10-11,21H2,1-2H3,(H,22,25,27);2*1H.
What are the key properties of 2-[[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-methylamino]methyl]-3H-quinazolin-4-one;dihydrochloride?
2-[[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-methylamino]methyl]-3H-quinazolin-4-one;dihydrochloride has a molecular weight of 453.37 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-methylamino]methyl]-3H-quinazolin-4-one;dihydrochloride is sourced from PubChem (CID 154902812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).